3-[[4-hydroxy-1-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

C36H40N6O4S — CID 171637905

About 3-[[4-hydroxy-1-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

3-[[4-hydroxy-1-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 171637905) has the molecular formula C36H40N6O4S and a molecular weight of 652.82 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-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-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 171637905
• Molecular Formula: C36H40N6O4S
• Molecular Weight: 652.82 g/mol
• Exact Mass: 652.28
• IUPAC Name: 3-[[4-hydroxy-1-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-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)C5CCN(Cc6ncc(C)s6)CC5c5ccccc5)CC4)cnc32)cc1
• InChI: InChI=1S/C36H40N6O4S/c1-25-20-37-32(47-25)22-39-16-12-29(31(21-39)26-6-4-3-5-7-26)34(43)40-18-14-36(45,15-19-40)23-41-24-38-33-30(35(41)44)13-17-42(33)27-8-10-28(46-2)11-9-27/h3-11,13,17,20,24,29,31,45H,12,14-16,18-19,21-23H2,1-2H3
• InChIKey: DVJLEWMNUHOWHN-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.82
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-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-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 171637905) is 3-[[4-hydroxy-1-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-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-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-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-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-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)C5CCN(Cc6ncc(C)s6)CC5c5ccccc5)CC4)cnc32)cc1.

What is the InChIKey of 3-[[4-hydroxy-1-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is DVJLEWMNUHOWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O4S/c1-25-20-37-32(47-25)22-39-16-12-29(31(21-39)26-6-4-3-5-7-26)34(43)40-18-14-36(45,15-19-40)23-41-24-38-33-30(35(41)44)13-17-42(33)27-8-10-28(46-2)11-9-27/h3-11,13,17,20,24,29,31,45H,12,14-16,18-19,21-23H2,1-2H3.

What are the key properties of 3-[[4-hydroxy-1-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

3-[[4-hydroxy-1-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 652.82 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-hydroxy-1-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 171637905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).