3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C29H31N5OS — CID 89115787

About 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 89115787) has the molecular formula C29H31N5OS and a molecular weight of 497.67 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• PubChem CID: 89115787
• Molecular Formula: C29H31N5OS
• Molecular Weight: 497.67 g/mol
• Exact Mass: 497.22
• IUPAC Name: 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• SMILES: Cc1ccccc1N1CCC(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)CC1
• InChI: InChI=1S/C29H31N5OS/c1-19-7-4-5-10-24(19)34-13-11-21(12-14-34)26-27(35)33(3)28(31)32-29(26,2)25-16-23(18-36-25)22-9-6-8-20(15-22)17-30/h4-10,15-16,18,21,26H,11-14H2,1-3H3,(H2,31,32)/t26?,29-/m1/s1
• InChIKey: NVVCMBJNTKMIDG-BNGNXUGRSA-N
• XLogP: 5.13
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.67
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 89115787) is 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is Cc1ccccc1N1CCC(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)CC1.

What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The InChIKey is NVVCMBJNTKMIDG-BNGNXUGRSA-N. The full InChI is InChI=1S/C29H31N5OS/c1-19-7-4-5-10-24(19)34-13-11-21(12-14-34)26-27(35)33(3)28(31)32-29(26,2)25-16-23(18-36-25)22-9-6-8-20(15-22)17-30/h4-10,15-16,18,21,26H,11-14H2,1-3H3,(H2,31,32)/t26?,29-/m1/s1.

What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 497.67 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 89115787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).