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  1. 依鲁替尼 (PCI-32765)
    CAS号 : 936563-96-1        Compound CID : 24821094
    分子式: C25H24N6O2        分子量: 440.5
    IUPAC Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
    SMILES: C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
    InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
    InChI: InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
  2. 伯舒替尼 (SKI-606)
    CAS号 : 380843-75-4        Compound CID : 5328940
    分子式: C26H29Cl2N5O3        分子量: 530.45
    IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
    SMILES: CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC
    InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
    InChI: InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
  3. 卡奈替尼 (CI-1033)
    CAS号 : 267243-28-7        Compound CID : 156414
    分子式: C24H25ClFN5O3        分子量: 485.94
    IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
    SMILES: C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4
    InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
    InChI: InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
  4. CL 075,TLR8激动剂
    CAS号 : 256922-53-9        Compound CID : 10198719
    分子式: C13H13N3S        分子量: 243.33
    IUPAC Name: 2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-amine
    SMILES: CCCC1=NC2=C(S1)C3=CC=CC=C3N=C2N
    InChIKey: NFYMGJSUKCDVJR-UHFFFAOYSA-N
    InChI: InChI=1S/C13H13N3S/c1-2-5-10-16-11-12(17-10)8-6-3-4-7-9(8)15-13(11)14/h3-4,6-7H,2,5H2,1H3,(H2,14,15)
  5. CU-CPT-8m
    CAS号 : 125079-83-6        Compound CID : 15042086
    分子式: C14H12N4O        分子量: 252.27
    IUPAC Name: 7-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
    SMILES: CC1=CC(=CC=C1)C2=CC=NC3=C(C=NN23)C(=O)N
    InChIKey: HNKGGVGQAVODNJ-UHFFFAOYSA-N
    InChI: InChI=1S/C14H12N4O/c1-9-3-2-4-10(7-9)12-5-6-16-14-11(13(15)19)8-17-18(12)14/h2-8H,1H3,(H2,15,19)
  6. Motolimod (VTX-2337)
    CAS号 : 926927-61-9        Compound CID : 16049404
    分子式: C28H34N4O2        分子量: 458.6
    IUPAC Name: 2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
    SMILES: CCCN(CCC)C(=O)C1=CC2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N4CCCC4)N=C(C1)N
    InChIKey: QSPOQCXMGPDIHI-UHFFFAOYSA-N
    InChI: InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30)
  7. Acalabrutinib (ACP-196)
    CAS号 : 1420477-60-6        Compound CID : 71226662
    分子式: C26H23N7O2        分子量: 465.51
    IUPAC Name: 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
    SMILES: CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5
    InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
    InChI: InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1
  8. Zanubrutinib (BGB-3111)
    CAS号 : 1691249-45-2        Compound CID : 135565884
    分子式: C27H29N5O3        分子量: 471.55
    IUPAC Name: (7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
    SMILES: C=CC(=O)N1CCC(CC1)C2CCNC3=C(C(=NN23)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)N
    InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
    InChI: InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
  9. Motolimod (VTX-2337)
    CAS号 : 926927-61-9        Compound CID : 16049404
    分子式: C28H34N4O2        分子量: 458.6
    IUPAC Name: 2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
    SMILES: CCCN(CCC)C(=O)C1=CC2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N4CCCC4)N=C(C1)N
    InChIKey: QSPOQCXMGPDIHI-UHFFFAOYSA-N
    InChI: InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30)
  10. 扎努鲁替尼(BGB-3111)
    CAS号 : 1691249-45-2        Compound CID : 135565884
    分子式: C27H29N5O3        分子量: 471.55
    IUPAC Name: (7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
    SMILES: C=CC(=O)N1CCC(CC1)C2CCNC3=C(C(=NN23)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)N
    InChIKey: RNOAOAWBMHREKO-QFIPXVFZSA-N
    InChI: InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
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