3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrimidin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one

C35H36N6O3S — CID 138608318

About 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrimidin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one

3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrimidin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one (PubChem CID 138608318) has the molecular formula C35H36N6O3S and a molecular weight of 620.78 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrimidin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrimidin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one
• PubChem CID: 138608318
• Molecular Formula: C35H36N6O3S
• Molecular Weight: 620.78 g/mol
• Exact Mass: 620.26
• IUPAC Name: 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrimidin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one
• SMILES: O=C([C@@H]1CCN(Cc2ccncn2)C[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(-c4ccccc4)scc3c2=O)CC1
• InChI: InChI=1S/C35H36N6O3S/c42-33(28-12-16-39(19-27-11-15-36-23-37-27)20-29(28)25-7-3-1-4-8-25)40-17-13-35(44,14-18-40)22-41-24-38-31-30(34(41)43)21-45-32(31)26-9-5-2-6-10-26/h1-11,15,21,23-24,28-29,44H,12-14,16-20,22H2/t28-,29+/m1/s1
• InChIKey: BXTXRQKZLHKTHW-WDYNHAJCSA-N
• XLogP: 4.57
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.78
LogP ≤ 5	4.57
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)-3-phenyl-1-(pyrimidin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one?

The IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrimidin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one (CID 138608318) is 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrimidin-4-ylmethyl)piperidine-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)-3-phenyl-1-(pyrimidin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one?

The canonical SMILES for 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrimidin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one is O=C([C@@H]1CCN(Cc2ccncn2)C[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(-c4ccccc4)scc3c2=O)CC1.

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

The InChIKey is BXTXRQKZLHKTHW-WDYNHAJCSA-N. The full InChI is InChI=1S/C35H36N6O3S/c42-33(28-12-16-39(19-27-11-15-36-23-37-27)20-29(28)25-7-3-1-4-8-25)40-17-13-35(44,14-18-40)22-41-24-38-31-30(34(41)43)21-45-32(31)26-9-5-2-6-10-26/h1-11,15,21,23-24,28-29,44H,12-14,16-20,22H2/t28-,29+/m1/s1.

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

3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrimidin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one has a molecular weight of 620.78 g/mol, XLogP of 4.57, 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)-3-phenyl-1-(pyrimidin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138608318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).