3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-4-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-6-(3-cyclopropylimidazo[1,2-a]pyridin-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1-ethyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C111H116N22O6S2 — CID 159630594

About 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-4-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-6-(3-cyclopropylimidazo[1,2-a]pyridin-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1-ethyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-4-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-6-(3-cyclopropylimidazo[1,2-a]pyridin-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1-ethyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 159630594) has the molecular formula C111H116N22O6S2 and a molecular weight of 1918.43 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-4-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-6-(3-cyclopropylimidazo[1,2-a]pyridin-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1-ethyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-4-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-6-(3-cyclopropylimidazo[1,2-a]pyridin-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1-ethyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• PubChem CID: 159630594
• Molecular Formula: C111H116N22O6S2
• Molecular Weight: 1918.43 g/mol
• Exact Mass: 1916.89
• IUPAC Name: 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-4-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-6-(3-cyclopropylimidazo[1,2-a]pyridin-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1-ethyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• SMILES: CCN1C(=O)[C@@H](c2ccc(C3(C#N)CC3)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccc3ncc(C4CC4)n3c2)N=C1N.CN1C(=O)[C@H](c2ccc3nn(C)cc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.COc1ccc(CNCc2ccncc2)c(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1
• InChI: InChI=1S/C32H38N6O3.C28H25N5OS.C26H31N5O.C25H22N6OS/c1-22(39)37-15-11-24(12-16-37)21-38-30(40)32(2,36-31(38)33)27-6-4-5-25(17-27)29-18-28(41-3)8-7-26(29)20-35-19-23-9-13-34-14-10-23;1-3-33-25(34)24(19-7-9-22(10-8-19)28(17-30)11-12-28)27(2,32-26(33)31)23-14-21(16-35-23)20-6-4-5-18(13-20)15-29;1-25(2,3)18-10-8-17(9-11-18)22-23(32)30(5)24(27)29-26(22,4)19-12-13-21-28-14-20(16-6-7-16)31(21)15-19;1-25(21-11-19(14-33-21)16-6-4-5-15(9-16)12-26)22(23(32)31(3)24(27)28-25)17-7-8-20-18(10-17)13-30(2)29-20/h4-10,13-14,17-18,24,35H,11-12,15-16,19-21H2,1-3H3,(H2,33,36);4-10,13-14,16,24H,3,11-12H2,1-2H3,(H2,31,32);8-16,22H,6-7H2,1-5H3,(H2,27,29);4-11,13-14,22H,1-3H3,(H2,27,28)/t;24-,27-;22-,26+;22-,25+/m.100/s1
• InChIKey: MPBMKOHGBZCIHK-MWBRYVNWSA-N
• XLogP: 16.95
• TPSA: 395.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1918.43
LogP ≤ 5	16.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-4-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-6-(3-cyclopropylimidazo[1,2-a]pyridin-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1-ethyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-4-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-6-(3-cyclopropylimidazo[1,2-a]pyridin-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1-ethyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 159630594) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-4-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-6-(3-cyclopropylimidazo[1,2-a]pyridin-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1-ethyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-4-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-6-(3-cyclopropylimidazo[1,2-a]pyridin-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1-ethyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-4-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-6-(3-cyclopropylimidazo[1,2-a]pyridin-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1-ethyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CCN1C(=O)[C@@H](c2ccc(C3(C#N)CC3)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccc3ncc(C4CC4)n3c2)N=C1N.CN1C(=O)[C@H](c2ccc3nn(C)cc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.COc1ccc(CNCc2ccncc2)c(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1.

What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-4-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-6-(3-cyclopropylimidazo[1,2-a]pyridin-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1-ethyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The InChIKey is MPBMKOHGBZCIHK-MWBRYVNWSA-N. The full InChI is InChI=1S/C32H38N6O3.C28H25N5OS.C26H31N5O.C25H22N6OS/c1-22(39)37-15-11-24(12-16-37)21-38-30(40)32(2,36-31(38)33)27-6-4-5-25(17-27)29-18-28(41-3)8-7-26(29)20-35-19-23-9-13-34-14-10-23;1-3-33-25(34)24(19-7-9-22(10-8-19)28(17-30)11-12-28)27(2,32-26(33)31)23-14-21(16-35-23)20-6-4-5-18(13-20)15-29;1-25(2,3)18-10-8-17(9-11-18)22-23(32)30(5)24(27)29-26(22,4)19-12-13-21-28-14-20(16-6-7-16)31(21)15-19;1-25(21-11-19(14-33-21)16-6-4-5-15(9-16)12-26)22(23(32)31(3)24(27)28-25)17-7-8-20-18(10-17)13-30(2)29-20/h4-10,13-14,17-18,24,35H,11-12,15-16,19-21H2,1-3H3,(H2,33,36);4-10,13-14,16,24H,3,11-12H2,1-2H3,(H2,31,32);8-16,22H,6-7H2,1-5H3,(H2,27,29);4-11,13-14,22H,1-3H3,(H2,27,28)/t;24-,27-;22-,26+;22-,25+/m.100/s1.

What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-4-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-6-(3-cyclopropylimidazo[1,2-a]pyridin-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1-ethyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-4-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-6-(3-cyclopropylimidazo[1,2-a]pyridin-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1-ethyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 1918.43 g/mol, XLogP of 16.95, 20 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-4-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-6-(3-cyclopropylimidazo[1,2-a]pyridin-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1-ethyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 159630594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).