3-anilino-7-(2,2-dimethylpropyl)-4-imino-5-methyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-one;(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C126H129F4N35O6S3 — CID 162194103

About 3-anilino-7-(2,2-dimethylpropyl)-4-imino-5-methyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-one;(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

3-anilino-7-(2,2-dimethylpropyl)-4-imino-5-methyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-one;(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 162194103) has the molecular formula C126H129F4N35O6S3 and a molecular weight of 2401.85 g/mol. Its IUPAC name is 3-anilino-7-(2,2-dimethylpropyl)-4-imino-5-methyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-one;(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: 3-anilino-7-(2,2-dimethylpropyl)-4-imino-5-methyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-one;(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• PubChem CID: 162194103
• Molecular Formula: C126H129F4N35O6S3
• Molecular Weight: 2401.85 g/mol
• Exact Mass: 2400.00
• IUPAC Name: 3-anilino-7-(2,2-dimethylpropyl)-4-imino-5-methyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-one;(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• SMILES: CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2S(C)=O)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(-n4cncn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=S)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CSc1c2c(=O)n(C)c(=O)n(CC(C)(C)C)c2nn1Cc1ccc(C(C)(F)F)cc1.[H]/N=c1/c2c(Nc3ccccc3)n(Cc3ccc(-n4cncn4)cc3)nc2n(CC(C)(C)C)c(=O)n1C
• InChI: InChI=1S/C29H26FN7S.C26H25N9O.C26H29N9O.C24H23FN6O2S.C21H26F2N4O2S/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21;1-32-25(36)22-23(29-18-6-3-2-4-7-18)33(14-17-10-12-19(13-11-17)34-16-27-15-28-34)31-24(22)35-21-9-5-8-20(21)30-26(32)35;1-26(2,3)15-33-24-21(22(27)32(4)25(33)36)23(30-19-8-6-5-7-9-19)34(31-24)14-18-10-12-20(13-11-18)35-17-28-16-29-35;1-29-22(32)20-21(31-18-7-3-6-17(18)27-24(29)31)28-30(23(20)34(2)33)13-14-9-11-15(12-10-14)16-5-4-8-19(25)26-16;1-20(2,3)12-26-16-15(17(28)25(5)19(26)29)18(30-6)27(24-16)11-13-7-9-14(10-8-13)21(4,22)23/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3;2-4,6-7,10-13,15-16,20-21,29H,5,8-9,14H2,1H3;5-13,16-17,27,30H,14-15H2,1-4H3;4-5,8-12,17-18H,3,6-7,13H2,1-2H3;7-10H,11-12H2,1-6H3/b;;27-22-;;/t22-,23+;20-,21+;;17-,18+,34?;/m11.1./s1
• InChIKey: ZQSDTKMAFVHMKG-PCALWCQRSA-N
• XLogP: 19.34
• TPSA: 414.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 25
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2401.85
LogP ≤ 5	19.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-anilino-7-(2,2-dimethylpropyl)-4-imino-5-methyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-one;(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The IUPAC name of 3-anilino-7-(2,2-dimethylpropyl)-4-imino-5-methyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-one;(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 162194103) is 3-anilino-7-(2,2-dimethylpropyl)-4-imino-5-methyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-one;(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

What is the SMILES notation for 3-anilino-7-(2,2-dimethylpropyl)-4-imino-5-methyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-one;(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The canonical SMILES for 3-anilino-7-(2,2-dimethylpropyl)-4-imino-5-methyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-one;(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2S(C)=O)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(-n4cncn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=S)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CSc1c2c(=O)n(C)c(=O)n(CC(C)(C)C)c2nn1Cc1ccc(C(C)(F)F)cc1.[H]/N=c1/c2c(Nc3ccccc3)n(Cc3ccc(-n4cncn4)cc3)nc2n(CC(C)(C)C)c(=O)n1C.

What is the InChIKey of 3-anilino-7-(2,2-dimethylpropyl)-4-imino-5-methyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-one;(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The InChIKey is ZQSDTKMAFVHMKG-PCALWCQRSA-N. The full InChI is InChI=1S/C29H26FN7S.C26H25N9O.C26H29N9O.C24H23FN6O2S.C21H26F2N4O2S/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21;1-32-25(36)22-23(29-18-6-3-2-4-7-18)33(14-17-10-12-19(13-11-17)34-16-27-15-28-34)31-24(22)35-21-9-5-8-20(21)30-26(32)35;1-26(2,3)15-33-24-21(22(27)32(4)25(33)36)23(30-19-8-6-5-7-9-19)34(31-24)14-18-10-12-20(13-11-18)35-17-28-16-29-35;1-29-22(32)20-21(31-18-7-3-6-17(18)27-24(29)31)28-30(23(20)34(2)33)13-14-9-11-15(12-10-14)16-5-4-8-19(25)26-16;1-20(2,3)12-26-16-15(17(28)25(5)19(26)29)18(30-6)27(24-16)11-13-7-9-14(10-8-13)21(4,22)23/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3;2-4,6-7,10-13,15-16,20-21,29H,5,8-9,14H2,1H3;5-13,16-17,27,30H,14-15H2,1-4H3;4-5,8-12,17-18H,3,6-7,13H2,1-2H3;7-10H,11-12H2,1-6H3/b;;27-22-;;/t22-,23+;20-,21+;;17-,18+,34?;/m11.1./s1.

What are the key properties of 3-anilino-7-(2,2-dimethylpropyl)-4-imino-5-methyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-one;(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

3-anilino-7-(2,2-dimethylpropyl)-4-imino-5-methyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-one;(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 2401.85 g/mol, XLogP of 19.34, 25 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 3-anilino-7-(2,2-dimethylpropyl)-4-imino-5-methyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-one;(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;2-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidine-4,6-dione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 162194103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).