3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

C36H39N7O4S — CID 138539916

About 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138539916) has the molecular formula C36H39N7O4S and a molecular weight of 665.82 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138539916
• Molecular Formula: C36H39N7O4S
• Molecular Weight: 665.82 g/mol
• Exact Mass: 665.28
• IUPAC Name: 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1nc(Cc2ccccn2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C36H39N7O4S/c1-24-31(48-30(39-24)20-26-10-6-7-15-37-26)35(46)42-17-12-27(29(21-42)25-8-4-3-5-9-25)33(44)41-18-13-36(47,14-19-41)22-43-23-38-32-28(34(43)45)11-16-40(32)2/h3-11,15-16,23,27,29,47H,12-14,17-22H2,1-2H3/t27-,29+/m1/s1
• InChIKey: HWQWUQLVDYPIPC-PXJZQJOASA-N
• XLogP: 3.79
• TPSA: 126.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.82
LogP ≤ 5	3.79
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)-1-[4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 138539916) is 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is Cc1nc(Cc2ccccn2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1.

What is the InChIKey of 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is HWQWUQLVDYPIPC-PXJZQJOASA-N. The full InChI is InChI=1S/C36H39N7O4S/c1-24-31(48-30(39-24)20-26-10-6-7-15-37-26)35(46)42-17-12-27(29(21-42)25-8-4-3-5-9-25)33(44)41-18-13-36(47,14-19-41)22-43-23-38-32-28(34(43)45)11-16-40(32)2/h3-11,15-16,23,27,29,47H,12-14,17-22H2,1-2H3/t27-,29+/m1/s1.

What are the key properties of 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?

3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 665.82 g/mol, XLogP of 3.79, 7 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)-1-[4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138539916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).