3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-3-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(3-cyclopropylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]thiophene-2-carbonitrile

C111H109Cl2N21O7S5 — CID 159438570

About 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-3-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(3-cyclopropylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]thiophene-2-carbonitrile

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-3-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(3-cyclopropylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]thiophene-2-carbonitrile (PubChem CID 159438570) has the molecular formula C111H109Cl2N21O7S5 and a molecular weight of 2080.47 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-3-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(3-cyclopropylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]thiophene-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-3-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(3-cyclopropylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]thiophene-2-carbonitrile
• PubChem CID: 159438570
• Molecular Formula: C111H109Cl2N21O7S5
• Molecular Weight: 2080.47 g/mol
• Exact Mass: 2077.68
• IUPAC Name: 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-3-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(3-cyclopropylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]thiophene-2-carbonitrile
• SMILES: CN1C(=O)C[C@@](C)(c2cc(-c3ccc(C#N)s3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccc(C4CC4)c3)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(Cl)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(Cl)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.COc1ccc(CNc2cccnc2)c(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1
• InChI: InChI=1S/C31H36N6O3.2C23H19ClN4OS.C19H21N3OS.C15H14N4OS2/c1-21(38)36-14-11-22(12-15-36)20-37-29(39)31(2,35-30(37)32)25-7-4-6-23(16-25)28-17-27(40-3)10-9-24(28)18-34-26-8-5-13-33-19-26;2*1-23(19-11-17(13-30-19)16-5-3-4-14(10-16)12-25)20(15-6-8-18(24)9-7-15)21(29)28(2)22(26)27-23;1-19(10-17(23)22(2)18(20)21-19)16-9-15(11-24-16)14-5-3-4-13(8-14)12-6-7-12;1-15(6-13(20)19(2)14(17)18-15)12-5-9(8-21-12)11-4-3-10(7-16)22-11/h4-10,13,16-17,19,22,34H,11-12,14-15,18,20H2,1-3H3,(H2,32,35);2*3-11,13,20H,1-2H3,(H2,26,27);3-5,8-9,11-12H,6-7,10H2,1-2H3,(H2,20,21);3-5,8H,6H2,1-2H3,(H2,17,18)/t;20-,23+;20-,23-;19-;15-/m.0100/s1
• InChIKey: LRWQDYPZOCDNJF-INWLTZCHSA-N
• XLogP: 19.88
• TPSA: 419.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2080.47
LogP ≤ 5	19.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-3-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(3-cyclopropylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]thiophene-2-carbonitrile?

The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-3-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(3-cyclopropylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]thiophene-2-carbonitrile (CID 159438570) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-3-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(3-cyclopropylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]thiophene-2-carbonitrile.

What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-3-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(3-cyclopropylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]thiophene-2-carbonitrile?

The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-3-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(3-cyclopropylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]thiophene-2-carbonitrile is CN1C(=O)C[C@@](C)(c2cc(-c3ccc(C#N)s3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccc(C4CC4)c3)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(Cl)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(Cl)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.COc1ccc(CNc2cccnc2)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-3-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(3-cyclopropylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]thiophene-2-carbonitrile?

The InChIKey is LRWQDYPZOCDNJF-INWLTZCHSA-N. The full InChI is InChI=1S/C31H36N6O3.2C23H19ClN4OS.C19H21N3OS.C15H14N4OS2/c1-21(38)36-14-11-22(12-15-36)20-37-29(39)31(2,35-30(37)32)25-7-4-6-23(16-25)28-17-27(40-3)10-9-24(28)18-34-26-8-5-13-33-19-26;2*1-23(19-11-17(13-30-19)16-5-3-4-14(10-16)12-25)20(15-6-8-18(24)9-7-15)21(29)28(2)22(26)27-23;1-19(10-17(23)22(2)18(20)21-19)16-9-15(11-24-16)14-5-3-4-13(8-14)12-6-7-12;1-15(6-13(20)19(2)14(17)18-15)12-5-9(8-21-12)11-4-3-10(7-16)22-11/h4-10,13,16-17,19,22,34H,11-12,14-15,18,20H2,1-3H3,(H2,32,35);2*3-11,13,20H,1-2H3,(H2,26,27);3-5,8-9,11-12H,6-7,10H2,1-2H3,(H2,20,21);3-5,8H,6H2,1-2H3,(H2,17,18)/t;20-,23+;20-,23-;19-;15-/m.0100/s1.

What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-3-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(3-cyclopropylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]thiophene-2-carbonitrile?

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-3-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(3-cyclopropylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]thiophene-2-carbonitrile has a molecular weight of 2080.47 g/mol, XLogP of 19.88, 19 rotatable bonds, 6 hydrogen bond donors, and 27 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-3-ylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-chlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(3-cyclopropylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 159438570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).