3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;1-[4-[(4S,5S)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[5-[(4S)-2-amino-5-[2-(N-ethylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]-3-cyclopentylurea

C132H140N26O8S3 — CID 158295407

About 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;1-[4-[(4S,5S)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[5-[(4S)-2-amino-5-[2-(N-ethylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]-3-cyclopentylurea

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;1-[4-[(4S,5S)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[5-[(4S)-2-amino-5-[2-(N-ethylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]-3-cyclopentylurea (PubChem CID 158295407) has the molecular formula C132H140N26O8S3 and a molecular weight of 2314.95 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;1-[4-[(4S,5S)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[5-[(4S)-2-amino-5-[2-(N-ethylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]-3-cyclopentylurea.

Molecular Properties

• Compound Name: 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;1-[4-[(4S,5S)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[5-[(4S)-2-amino-5-[2-(N-ethylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]-3-cyclopentylurea
• PubChem CID: 158295407
• Molecular Formula: C132H140N26O8S3
• Molecular Weight: 2314.95 g/mol
• Exact Mass: 2313.05
• IUPAC Name: 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;1-[4-[(4S,5S)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[5-[(4S)-2-amino-5-[2-(N-ethylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]-3-cyclopentylurea
• SMILES: CCN(CCC1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(C#N)c2)cs1)c1ccccc1.CN1C(=O)C(c2ccccc2)(c2cccc(NC(=O)NC3CCCC3)c2)N=C1N.COc1ccc(CNc2ccccn2)c(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1.Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C4(C#N)CC4)cc3)c2)c1.Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc(C4(C#N)CC4)cc3)c2)c1
• InChI: InChI=1S/C31H36N6O3.C27H29N5OS.2C26H25N5OS.C22H25N5O2/c1-21(38)36-15-12-22(13-16-36)20-37-29(39)31(2,35-30(37)32)25-8-6-7-23(17-25)27-18-26(40-3)11-10-24(27)19-34-28-9-4-5-14-33-28;1-4-32(22-11-6-5-7-12-22)14-13-23-25(33)31(3)26(29)30-27(23,2)24-16-21(18-34-24)20-10-8-9-19(15-20)17-28;2*1-16-10-18(13-29-12-16)19-11-21(33-14-19)25(2)22(23(32)31(3)24(28)30-25)17-4-6-20(7-5-17)26(15-27)8-9-26;1-27-19(28)22(26-20(27)23,15-8-3-2-4-9-15)16-10-7-13-18(14-16)25-21(29)24-17-11-5-6-12-17/h4-11,14,17-18,22H,12-13,15-16,19-20H2,1-3H3,(H2,32,35)(H,33,34);5-12,15-16,18,23H,4,13-14H2,1-3H3,(H2,29,30);2*4-7,10-14,22H,8-9H2,1-3H3,(H2,28,30);2-4,7-10,13-14,17H,5-6,11-12H2,1H3,(H2,23,26)(H2,24,25,29)/t;23?,27-;22-,25+;22-,25-;/m.001./s1
• InChIKey: GLVSLMXCTADFQE-IMFBEKPXSA-N
• XLogP: 20.52
• TPSA: 489.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2314.95
LogP ≤ 5	20.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;1-[4-[(4S,5S)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[5-[(4S)-2-amino-5-[2-(N-ethylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]-3-cyclopentylurea?

The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;1-[4-[(4S,5S)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[5-[(4S)-2-amino-5-[2-(N-ethylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]-3-cyclopentylurea (CID 158295407) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;1-[4-[(4S,5S)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[5-[(4S)-2-amino-5-[2-(N-ethylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]-3-cyclopentylurea.

What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;1-[4-[(4S,5S)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[5-[(4S)-2-amino-5-[2-(N-ethylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]-3-cyclopentylurea?

The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;1-[4-[(4S,5S)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[5-[(4S)-2-amino-5-[2-(N-ethylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]-3-cyclopentylurea is CCN(CCC1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(C#N)c2)cs1)c1ccccc1.CN1C(=O)C(c2ccccc2)(c2cccc(NC(=O)NC3CCCC3)c2)N=C1N.COc1ccc(CNc2ccccn2)c(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1.Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C4(C#N)CC4)cc3)c2)c1.Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc(C4(C#N)CC4)cc3)c2)c1.

What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;1-[4-[(4S,5S)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[5-[(4S)-2-amino-5-[2-(N-ethylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]-3-cyclopentylurea?

The InChIKey is GLVSLMXCTADFQE-IMFBEKPXSA-N. The full InChI is InChI=1S/C31H36N6O3.C27H29N5OS.2C26H25N5OS.C22H25N5O2/c1-21(38)36-15-12-22(13-16-36)20-37-29(39)31(2,35-30(37)32)25-8-6-7-23(17-25)27-18-26(40-3)11-10-24(27)19-34-28-9-4-5-14-33-28;1-4-32(22-11-6-5-7-12-22)14-13-23-25(33)31(3)26(29)30-27(23,2)24-16-21(18-34-24)20-10-8-9-19(15-20)17-28;2*1-16-10-18(13-29-12-16)19-11-21(33-14-19)25(2)22(23(32)31(3)24(28)30-25)17-4-6-20(7-5-17)26(15-27)8-9-26;1-27-19(28)22(26-20(27)23,15-8-3-2-4-9-15)16-10-7-13-18(14-16)25-21(29)24-17-11-5-6-12-17/h4-11,14,17-18,22H,12-13,15-16,19-20H2,1-3H3,(H2,32,35)(H,33,34);5-12,15-16,18,23H,4,13-14H2,1-3H3,(H2,29,30);2*4-7,10-14,22H,8-9H2,1-3H3,(H2,28,30);2-4,7-10,13-14,17H,5-6,11-12H2,1H3,(H2,23,26)(H2,24,25,29)/t;23?,27-;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-2-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;1-[4-[(4S,5S)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[5-[(4S)-2-amino-5-[2-(N-ethylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]-3-cyclopentylurea?

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;1-[4-[(4S,5S)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[5-[(4S)-2-amino-5-[2-(N-ethylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]-3-cyclopentylurea has a molecular weight of 2314.95 g/mol, XLogP of 20.52, 27 rotatable bonds, 8 hydrogen bond donors, and 29 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-2-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;1-[4-[(4S,5S)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[5-[(4S)-2-amino-5-[2-(N-ethylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]-3-cyclopentylurea is sourced from PubChem (CID 158295407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).