2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carboxamide

C28H28N6O2S — CID 71586063

About 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carboxamide

2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 71586063) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 71586063
• Molecular Formula: C28H28N6O2S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.20
• IUPAC Name: 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: Cc1ccc(CNC(=O)c2csc3c(=O)n(Cc4ccccc4C#N)c(N4CCC[C@@H](N)C4)nc23)cc1
• InChI: InChI=1S/C28H28N6O2S/c1-18-8-10-19(11-9-18)14-31-26(35)23-17-37-25-24(23)32-28(33-12-4-7-22(30)16-33)34(27(25)36)15-21-6-3-2-5-20(21)13-29/h2-3,5-6,8-11,17,22H,4,7,12,14-16,30H2,1H3,(H,31,35)/t22-/m1/s1
• InChIKey: AMYCBKBQTYSQFW-JOCHJYFZSA-N
• XLogP: 3.54
• TPSA: 117.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carboxamide (CID 71586063) is 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carboxamide is Cc1ccc(CNC(=O)c2csc3c(=O)n(Cc4ccccc4C#N)c(N4CCC[C@@H](N)C4)nc23)cc1.

What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is AMYCBKBQTYSQFW-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-18-8-10-19(11-9-18)14-31-26(35)23-17-37-25-24(23)32-28(33-12-4-7-22(30)16-33)34(27(25)36)15-21-6-3-2-5-20(21)13-29/h2-3,5-6,8-11,17,22H,4,7,12,14-16,30H2,1H3,(H,31,35)/t22-/m1/s1.

What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carboxamide?

2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 512.64 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 71586063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).