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

C36H39N7O4S — CID 138540012

About 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138540012) 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-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138540012
• 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-(4-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccncc1-c1nc(C)c(C(=O)N2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc5c(ccn5C)c4=O)CC3)[C@H](c3ccccc3)C2)s1
• InChI: InChI=1S/C36H39N7O4S/c1-23-9-14-37-19-28(23)32-39-24(2)30(48-32)35(46)42-16-11-26(29(20-42)25-7-5-4-6-8-25)33(44)41-17-12-36(47,13-18-41)21-43-22-38-31-27(34(43)45)10-15-40(31)3/h4-10,14-15,19,22,26,29,47H,11-13,16-18,20-21H2,1-3H3/t26-,29+/m1/s1
• InChIKey: BGFCLMKTJZMAGC-UHSQPCAPSA-N
• XLogP: 4.17
• TPSA: 126.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.82
LogP ≤ 5	4.17
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-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 138540012) is 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is Cc1ccncc1-c1nc(C)c(C(=O)N2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc5c(ccn5C)c4=O)CC3)[C@H](c3ccccc3)C2)s1.

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

The InChIKey is BGFCLMKTJZMAGC-UHSQPCAPSA-N. The full InChI is InChI=1S/C36H39N7O4S/c1-23-9-14-37-19-28(23)32-39-24(2)30(48-32)35(46)42-16-11-26(29(20-42)25-7-5-4-6-8-25)33(44)41-17-12-36(47,13-18-41)21-43-22-38-31-27(34(43)45)10-15-40(31)3/h4-10,14-15,19,22,26,29,47H,11-13,16-18,20-21H2,1-3H3/t26-,29+/m1/s1.

What are the key properties of 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-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 4.17, 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)-1-[4-methyl-2-(4-methyl-3-pyridinyl)-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 138540012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).