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

C33H33N7O4S2 — CID 138608182

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

3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-pyrimidin-5-yl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 138608182) has the molecular formula C33H33N7O4S2 and a molecular weight of 655.81 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-pyrimidin-5-yl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-pyrimidin-5-yl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 138608182
• Molecular Formula: C33H33N7O4S2
• Molecular Weight: 655.81 g/mol
• Exact Mass: 655.20
• IUPAC Name: 3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-pyrimidin-5-yl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1nc(-c2cncnc2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4sccc4c3=O)CC2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C33H33N7O4S2/c1-21-27(46-28(37-21)23-15-34-19-35-16-23)32(43)39-11-7-24(26(17-39)22-5-3-2-4-6-22)30(41)38-12-9-33(44,10-13-38)18-40-20-36-29-25(31(40)42)8-14-45-29/h2-6,8,14-16,19-20,24,26,44H,7,9-13,17-18H2,1H3/t24-,26+/m1/s1
• InChIKey: HMBAPDHMZZGTSX-RSXGOPAZSA-N
• XLogP: 3.98
• TPSA: 134.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.81
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-pyrimidin-5-yl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one (CID 138608182) is 3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-pyrimidin-5-yl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-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)-1-(4-methyl-2-pyrimidin-5-yl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-pyrimidin-5-yl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one is Cc1nc(-c2cncnc2)sc1C(=O)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)-1-(4-methyl-2-pyrimidin-5-yl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?

The InChIKey is HMBAPDHMZZGTSX-RSXGOPAZSA-N. The full InChI is InChI=1S/C33H33N7O4S2/c1-21-27(46-28(37-21)23-15-34-19-35-16-23)32(43)39-11-7-24(26(17-39)22-5-3-2-4-6-22)30(41)38-12-9-33(44,10-13-38)18-40-20-36-29-25(31(40)42)8-14-45-29/h2-6,8,14-16,19-20,24,26,44H,7,9-13,17-18H2,1H3/t24-,26+/m1/s1.

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

3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-pyrimidin-5-yl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 655.81 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-2-pyrimidin-5-yl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138608182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).