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-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

C42H43N7O5S — CID 138540650

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-(4-methoxyphenyl)pyrrolo[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-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138540650) has the molecular formula C42H43N7O5S and a molecular weight of 757.92 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-(4-methoxyphenyl)pyrrolo[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-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138540650
• Molecular Formula: C42H43N7O5S
• Molecular Weight: 757.92 g/mol
• Exact Mass: 757.30
• 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-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(C(=O)c6sc(-c7ccc(C)nc7)nc6C)C[C@H]5c5ccccc5)CC4)cnc32)cc1
• InChI: InChI=1S/C42H43N7O5S/c1-27-9-10-30(23-43-27)38-45-28(2)36(55-38)41(52)47-19-15-33(35(24-47)29-7-5-4-6-8-29)39(50)46-21-17-42(53,18-22-46)25-48-26-44-37-34(40(48)51)16-20-49(37)31-11-13-32(54-3)14-12-31/h4-14,16,20,23,26,33,35,53H,15,17-19,21-22,24-25H2,1-3H3/t33-,35+/m1/s1
• InChIKey: NOGMZATVAHXPJH-OQBISYOISA-N
• XLogP: 5.63
• TPSA: 135.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.92
LogP ≤ 5	5.63
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-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[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-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 138540650) 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-(4-methoxyphenyl)pyrrolo[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-(4-methoxyphenyl)pyrrolo[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-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(C(=O)c6sc(-c7ccc(C)nc7)nc6C)C[C@H]5c5ccccc5)CC4)cnc32)cc1.

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-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is NOGMZATVAHXPJH-OQBISYOISA-N. The full InChI is InChI=1S/C42H43N7O5S/c1-27-9-10-30(23-43-27)38-45-28(2)36(55-38)41(52)47-19-15-33(35(24-47)29-7-5-4-6-8-29)39(50)46-21-17-42(53,18-22-46)25-48-26-44-37-34(40(48)51)16-20-49(37)31-11-13-32(54-3)14-12-31/h4-14,16,20,23,26,33,35,53H,15,17-19,21-22,24-25H2,1-3H3/t33-,35+/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-(4-methoxyphenyl)pyrrolo[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-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 757.92 g/mol, XLogP of 5.63, 8 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-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138540650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).