3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-4-one

C45H43N7O4S — CID 138540304

About 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-4-one

3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138540304) has the molecular formula C45H43N7O4S and a molecular weight of 777.95 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138540304
• Molecular Formula: C45H43N7O4S
• Molecular Weight: 777.95 g/mol
• Exact Mass: 777.31
• IUPAC Name: 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6cccc7ccccc67)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
• InChI: InChI=1S/C45H43N7O4S/c1-29-15-16-33(25-46-29)41-48-30(2)39(57-41)44(55)50-21-17-35(37(26-50)32-9-4-3-5-10-32)42(53)49-23-19-45(56,20-24-49)27-51-28-47-40-36(43(51)54)18-22-52(40)38-14-8-12-31-11-6-7-13-34(31)38/h3-16,18,22,25,28,35,37,56H,17,19-21,23-24,26-27H2,1-2H3/t35-,37+/m1/s1
• InChIKey: HPKMCRMUVYBLPL-BZFILIQBSA-N
• XLogP: 6.78
• TPSA: 126.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.95
LogP ≤ 5	6.78
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-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-4-one (CID 138540304) is 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-4-one is Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6cccc7ccccc67)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1.

What is the InChIKey of 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is HPKMCRMUVYBLPL-BZFILIQBSA-N. The full InChI is InChI=1S/C45H43N7O4S/c1-29-15-16-33(25-46-29)41-48-30(2)39(57-41)44(55)50-21-17-35(37(26-50)32-9-4-3-5-10-32)42(53)49-23-19-45(56,20-24-49)27-51-28-47-40-36(43(51)54)18-22-52(40)38-14-8-12-31-11-6-7-13-34(31)38/h3-16,18,22,25,28,35,37,56H,17,19-21,23-24,26-27H2,1-2H3/t35-,37+/m1/s1.

What are the key properties of 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-4-one?

3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 777.95 g/mol, XLogP of 6.78, 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-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-naphthalen-1-ylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138540304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).