3-[[4-hydroxy-1-[(3R,4R)-1-[(2-methylpyrimidin-4-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one

C36H38N6O3S — CID 138608139

About 3-[[4-hydroxy-1-[(3R,4R)-1-[(2-methylpyrimidin-4-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one

3-[[4-hydroxy-1-[(3R,4R)-1-[(2-methylpyrimidin-4-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one (PubChem CID 138608139) has the molecular formula C36H38N6O3S and a molecular weight of 634.81 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R,4R)-1-[(2-methylpyrimidin-4-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[4-hydroxy-1-[(3R,4R)-1-[(2-methylpyrimidin-4-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one
• PubChem CID: 138608139
• Molecular Formula: C36H38N6O3S
• Molecular Weight: 634.81 g/mol
• Exact Mass: 634.27
• IUPAC Name: 3-[[4-hydroxy-1-[(3R,4R)-1-[(2-methylpyrimidin-4-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one
• SMILES: Cc1nccc(CN2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc5c(-c6ccccc6)scc5c4=O)CC3)[C@H](c3ccccc3)C2)n1
• InChI: InChI=1S/C36H38N6O3S/c1-25-37-16-12-28(39-25)20-40-17-13-29(30(21-40)26-8-4-2-5-9-26)34(43)41-18-14-36(45,15-19-41)23-42-24-38-32-31(35(42)44)22-46-33(32)27-10-6-3-7-11-27/h2-12,16,22,24,29-30,45H,13-15,17-21,23H2,1H3/t29-,30+/m1/s1
• InChIKey: SIECVUVXQPFSMY-IHLOFXLRSA-N
• XLogP: 4.88
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.81
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-1-[(2-methylpyrimidin-4-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one?

The IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-1-[(2-methylpyrimidin-4-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one (CID 138608139) is 3-[[4-hydroxy-1-[(3R,4R)-1-[(2-methylpyrimidin-4-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[4-hydroxy-1-[(3R,4R)-1-[(2-methylpyrimidin-4-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one?

The canonical SMILES for 3-[[4-hydroxy-1-[(3R,4R)-1-[(2-methylpyrimidin-4-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one is Cc1nccc(CN2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc5c(-c6ccccc6)scc5c4=O)CC3)[C@H](c3ccccc3)C2)n1.

What is the InChIKey of 3-[[4-hydroxy-1-[(3R,4R)-1-[(2-methylpyrimidin-4-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one?

The InChIKey is SIECVUVXQPFSMY-IHLOFXLRSA-N. The full InChI is InChI=1S/C36H38N6O3S/c1-25-37-16-12-28(39-25)20-40-17-13-29(30(21-40)26-8-4-2-5-9-26)34(43)41-18-14-36(45,15-19-41)23-42-24-38-32-31(35(42)44)22-46-33(32)27-10-6-3-7-11-27/h2-12,16,22,24,29-30,45H,13-15,17-21,23H2,1H3/t29-,30+/m1/s1.

What are the key properties of 3-[[4-hydroxy-1-[(3R,4R)-1-[(2-methylpyrimidin-4-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one?

3-[[4-hydroxy-1-[(3R,4R)-1-[(2-methylpyrimidin-4-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one has a molecular weight of 634.81 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-hydroxy-1-[(3R,4R)-1-[(2-methylpyrimidin-4-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138608139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).