3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;N-[2-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]methanesulfonamide

C95H89FN20O6S3 — CID 162236742

About 3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;N-[2-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]methanesulfonamide

3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;N-[2-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]methanesulfonamide (PubChem CID 162236742) has the molecular formula C95H89FN20O6S3 and a molecular weight of 1722.09 g/mol. Its IUPAC name is 3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;N-[2-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;N-[2-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]methanesulfonamide
• PubChem CID: 162236742
• Molecular Formula: C95H89FN20O6S3
• Molecular Weight: 1722.09 g/mol
• Exact Mass: 1720.64
• IUPAC Name: 3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;N-[2-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]methanesulfonamide
• SMILES: CN1C(=O)C(C)(c2cccc(-c3cncc(F)c3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc3nn(CC4CC4)cc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc3nn(CC4CC4)cc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CS(=O)(=O)Nc1ccccc1CN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N
• InChI: InChI=1S/2C28H26N6OS.C23H22N4O3S.C16H15FN4O/c2*1-28(24-12-22(16-36-24)19-5-3-4-18(10-19)13-29)25(26(35)33(2)27(30)31-28)20-8-9-23-21(11-20)15-34(32-23)14-17-6-7-17;1-31(29,30)26-20-15-9-8-10-17(20)16-27-21(28)23(25-22(27)24,18-11-4-2-5-12-18)19-13-6-3-7-14-19;1-16(14(22)21(2)15(18)20-16)12-5-3-4-10(6-12)11-7-13(17)9-19-8-11/h2*3-5,8-12,15-17,25H,6-7,14H2,1-2H3,(H2,30,31);2-15,26H,16H2,1H3,(H2,24,25);3-9H,1-2H3,(H2,18,20)/t25-,28+;25-,28-;;/m01../s1
• InChIKey: ZWDVHTDPBQBFIZ-RWBLBZNXSA-N
• XLogP: 14.21
• TPSA: 377.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1722.09
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;N-[2-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]methanesulfonamide?

The IUPAC name of 3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;N-[2-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]methanesulfonamide (CID 162236742) is 3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;N-[2-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]methanesulfonamide.

What is the SMILES notation for 3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;N-[2-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]methanesulfonamide?

The canonical SMILES for 3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;N-[2-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]methanesulfonamide is CN1C(=O)C(C)(c2cccc(-c3cncc(F)c3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc3nn(CC4CC4)cc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc3nn(CC4CC4)cc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CS(=O)(=O)Nc1ccccc1CN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N.

What is the InChIKey of 3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;N-[2-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]methanesulfonamide?

The InChIKey is ZWDVHTDPBQBFIZ-RWBLBZNXSA-N. The full InChI is InChI=1S/2C28H26N6OS.C23H22N4O3S.C16H15FN4O/c2*1-28(24-12-22(16-36-24)19-5-3-4-18(10-19)13-29)25(26(35)33(2)27(30)31-28)20-8-9-23-21(11-20)15-34(32-23)14-17-6-7-17;1-31(29,30)26-20-15-9-8-10-17(20)16-27-21(28)23(25-22(27)24,18-11-4-2-5-12-18)19-13-6-3-7-14-19;1-16(14(22)21(2)15(18)20-16)12-5-3-4-10(6-12)11-7-13(17)9-19-8-11/h2*3-5,8-12,15-17,25H,6-7,14H2,1-2H3,(H2,30,31);2-15,26H,16H2,1H3,(H2,24,25);3-9H,1-2H3,(H2,18,20)/t25-,28+;25-,28-;;/m01../s1.

What are the key properties of 3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;N-[2-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]methanesulfonamide?

3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;N-[2-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]methanesulfonamide has a molecular weight of 1722.09 g/mol, XLogP of 14.21, 18 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;N-[2-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 162236742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).