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]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate

C103H109F3N28O4S2 — CID 159307925

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]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate

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]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate (PubChem CID 159307925) has the molecular formula C103H109F3N28O4S2 and a molecular weight of 1924.32 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]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate.

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]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate
• PubChem CID: 159307925
• Molecular Formula: C103H109F3N28O4S2
• Molecular Weight: 1924.32 g/mol
• Exact Mass: 1922.86
• 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]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate
• SMILES: CN1C(=O)c2c(cn(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.CS/C(=N\Cc1ccc(C(C)(F)F)cc1)c1c(N)n(CC(C)(C)C)c(=O)n(C)c1=O.[H]/N=c1/c2c(Nc3ccccc3)n(Cc3ccc(-n4cncn4)cc3)nc2n(CC(C)(C)C)c(=O)n1C
• InChI: InChI=1S/C29H26FN7S.C27H26N8O.C26H29N9O.C21H28F2N4O2S/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;1-32-26(36)24-23(35-22-9-5-8-21(22)31-27(32)35)15-33(25(24)30-19-6-3-2-4-7-19)14-18-10-12-20(13-11-18)34-17-28-16-29-34;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;1-20(2,3)12-27-16(24)15(18(28)26(5)19(27)29)17(30-6)25-11-13-7-9-14(10-8-13)21(4,22)23/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3;2-4,6-7,10-13,15-17,21-22,30H,5,8-9,14H2,1H3;5-13,16-17,27,30H,14-15H2,1-4H3;7-10H,11-12,24H2,1-6H3/b;;27-22-;25-17-/t22-,23+;21-,22+;;/m11../s1
• InChIKey: SJDUHMWOASLZCK-GLTPHJHKSA-N
• XLogP: 16.67
• TPSA: 338.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1924.32
LogP ≤ 5	16.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate?

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]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate (CID 159307925) 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]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate.

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]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate?

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]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate is CN1C(=O)c2c(cn(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.CS/C(=N\Cc1ccc(C(C)(F)F)cc1)c1c(N)n(CC(C)(C)C)c(=O)n(C)c1=O.[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]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate?

The InChIKey is SJDUHMWOASLZCK-GLTPHJHKSA-N. The full InChI is InChI=1S/C29H26FN7S.C27H26N8O.C26H29N9O.C21H28F2N4O2S/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;1-32-26(36)24-23(35-22-9-5-8-21(22)31-27(32)35)15-33(25(24)30-19-6-3-2-4-7-19)14-18-10-12-20(13-11-18)34-17-28-16-29-34;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;1-20(2,3)12-27-16(24)15(18(28)26(5)19(27)29)17(30-6)25-11-13-7-9-14(10-8-13)21(4,22)23/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3;2-4,6-7,10-13,15-17,21-22,30H,5,8-9,14H2,1H3;5-13,16-17,27,30H,14-15H2,1-4H3;7-10H,11-12,24H2,1-6H3/b;;27-22-;25-17-/t22-,23+;21-,22+;;/m11../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]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate?

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]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate has a molecular weight of 1924.32 g/mol, XLogP of 16.67, 21 rotatable bonds, 5 hydrogen bond donors, and 32 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]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 159307925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).