3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-pyrimidin-5-ylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one

C33H32N6O4S2 — CID 138608213

About 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-pyrimidin-5-ylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one

3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-pyrimidin-5-ylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 138608213) has the molecular formula C33H32N6O4S2 and a molecular weight of 640.79 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-pyrimidin-5-ylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-pyrimidin-5-ylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 138608213
• Molecular Formula: C33H32N6O4S2
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.19
• IUPAC Name: 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-pyrimidin-5-ylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: O=C(c1ccc(-c2cncnc2)s1)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4sccc4c3=O)CC2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C33H32N6O4S2/c40-30(37-13-10-33(43,11-14-37)19-39-21-36-29-25(31(39)41)9-15-44-29)24-8-12-38(18-26(24)22-4-2-1-3-5-22)32(42)28-7-6-27(45-28)23-16-34-20-35-17-23/h1-7,9,15-17,20-21,24,26,43H,8,10-14,18-19H2/t24-,26+/m1/s1
• InChIKey: NIVJOFCBJCJIIO-RSXGOPAZSA-N
• XLogP: 4.28
• TPSA: 121.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-pyrimidin-5-ylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-pyrimidin-5-ylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one (CID 138608213) is 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-pyrimidin-5-ylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-pyrimidin-5-ylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-pyrimidin-5-ylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one is O=C(c1ccc(-c2cncnc2)s1)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4sccc4c3=O)CC2)[C@H](c2ccccc2)C1.

What is the InChIKey of 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-pyrimidin-5-ylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?

The InChIKey is NIVJOFCBJCJIIO-RSXGOPAZSA-N. The full InChI is InChI=1S/C33H32N6O4S2/c40-30(37-13-10-33(43,11-14-37)19-39-21-36-29-25(31(39)41)9-15-44-29)24-8-12-38(18-26(24)22-4-2-1-3-5-22)32(42)28-7-6-27(45-28)23-16-34-20-35-17-23/h1-7,9,15-17,20-21,24,26,43H,8,10-14,18-19H2/t24-,26+/m1/s1.

What are the key properties of 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-pyrimidin-5-ylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?

3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-pyrimidin-5-ylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 640.79 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-pyrimidin-5-ylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138608213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).