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

C110H111N23O6S2 — CID 159026508

About 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-4-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-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;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-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 159026508) has the molecular formula C110H111N23O6S2 and a molecular weight of 1915.39 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;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-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;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-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: 159026508
• Molecular Formula: C110H111N23O6S2
• Molecular Weight: 1915.39 g/mol
• Exact Mass: 1913.85
• 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;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-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: CN1C(=O)[C@@H](c2ccc3nn(C)cc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccnc(-c3cccc(C#N)c3)c2)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.C28H29N5O.2C25H22N6OS/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;1-27(2,3)21-11-9-19(10-12-21)24-25(34)33(5)26(30)32-28(24,4)22-13-14-31-23(16-22)20-8-6-7-18(15-20)17-29;2*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);6-16,24H,1-5H3,(H2,30,32);2*4-11,13-14,22H,1-3H3,(H2,27,28)/t;24-,28+;22-,25+;22-,25-/m.001/s1
• InChIKey: JUINUGGRMIXLLN-MISFCHGHSA-N
• XLogP: 16.30
• TPSA: 409.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1915.39
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

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;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-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;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-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 159026508) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-4-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-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;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-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;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-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 CN1C(=O)[C@@H](c2ccc3nn(C)cc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccnc(-c3cccc(C#N)c3)c2)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;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-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 JUINUGGRMIXLLN-MISFCHGHSA-N. The full InChI is InChI=1S/C32H38N6O3.C28H29N5O.2C25H22N6OS/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;1-27(2,3)21-11-9-19(10-12-21)24-25(34)33(5)26(30)32-28(24,4)22-13-14-31-23(16-22)20-8-6-7-18(15-20)17-29;2*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);6-16,24H,1-5H3,(H2,30,32);2*4-11,13-14,22H,1-3H3,(H2,27,28)/t;24-,28+;22-,25+;22-,25-/m.001/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;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-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;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-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 1915.39 g/mol, XLogP of 16.30, 18 rotatable bonds, 5 hydrogen bond donors, and 26 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;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-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 159026508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).