2-[4-[(4S,5R)-2-amino-4-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile

C106H107ClN20O4S4 — CID 157308091

About 2-[4-[(4S,5R)-2-amino-4-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile

2-[4-[(4S,5R)-2-amino-4-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (PubChem CID 157308091) has the molecular formula C106H107ClN20O4S4 and a molecular weight of 1888.88 g/mol. Its IUPAC name is 2-[4-[(4S,5R)-2-amino-4-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[(4S,5R)-2-amino-4-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
• PubChem CID: 157308091
• Molecular Formula: C106H107ClN20O4S4
• Molecular Weight: 1888.88 g/mol
• Exact Mass: 1886.74
• IUPAC Name: 2-[4-[(4S,5R)-2-amino-4-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
• SMILES: CC(C)c1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cncc(C#N)c3)cs2)cc1.CN1C(=O)[C@@H](C2CCN(c3ccccc3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](C2CCN(c3ccccc3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3cncc(Cl)c3)cs2)N=C1N
• InChI: InChI=1S/2C28H29N5OS.C25H24ClN5OS.C25H25N5OS/c2*1-28(24-16-22(18-35-24)21-8-6-7-19(15-21)17-29)25(26(34)32(2)27(30)31-28)20-11-13-33(14-12-20)23-9-4-3-5-10-23;1-24(2,14-27)18-7-5-15(6-8-18)21-22(32)31(4)23(28)30-25(21,3)20-10-17(13-33-20)16-9-19(26)12-29-11-16;1-15(2)17-5-7-18(8-6-17)22-23(31)30(4)24(27)29-25(22,3)21-10-20(14-32-21)19-9-16(11-26)12-28-13-19/h2*3-10,15-16,18,20,25H,11-14H2,1-2H3,(H2,30,31);5-13,21H,1-4H3,(H2,28,30);5-10,12-15,22H,1-4H3,(H2,27,29)/t25-,28+;25-,28-;21-,25+;22-,25-/m0101/s1
• InChIKey: BCSORFUBUSADGO-FEGBTCEASA-N
• XLogP: 19.28
• TPSA: 362.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1888.88
LogP ≤ 5	19.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5R)-2-amino-4-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?

The IUPAC name of 2-[4-[(4S,5R)-2-amino-4-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (CID 157308091) is 2-[4-[(4S,5R)-2-amino-4-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 2-[4-[(4S,5R)-2-amino-4-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?

The canonical SMILES for 2-[4-[(4S,5R)-2-amino-4-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is CC(C)c1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cncc(C#N)c3)cs2)cc1.CN1C(=O)[C@@H](C2CCN(c3ccccc3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](C2CCN(c3ccccc3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3cncc(Cl)c3)cs2)N=C1N.

What is the InChIKey of 2-[4-[(4S,5R)-2-amino-4-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?

The InChIKey is BCSORFUBUSADGO-FEGBTCEASA-N. The full InChI is InChI=1S/2C28H29N5OS.C25H24ClN5OS.C25H25N5OS/c2*1-28(24-16-22(18-35-24)21-8-6-7-19(15-21)17-29)25(26(34)32(2)27(30)31-28)20-11-13-33(14-12-20)23-9-4-3-5-10-23;1-24(2,14-27)18-7-5-15(6-8-18)21-22(32)31(4)23(28)30-25(21,3)20-10-17(13-33-20)16-9-19(26)12-29-11-16;1-15(2)17-5-7-18(8-6-17)22-23(31)30(4)24(27)29-25(22,3)21-10-20(14-32-21)19-9-16(11-26)12-28-13-19/h2*3-10,15-16,18,20,25H,11-14H2,1-2H3,(H2,30,31);5-13,21H,1-4H3,(H2,28,30);5-10,12-15,22H,1-4H3,(H2,27,29)/t25-,28+;25-,28-;21-,25+;22-,25-/m0101/s1.

What are the key properties of 2-[4-[(4S,5R)-2-amino-4-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?

2-[4-[(4S,5R)-2-amino-4-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile has a molecular weight of 1888.88 g/mol, XLogP of 19.28, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4S,5R)-2-amino-4-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 157308091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).