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

C41H43N7O3S — CID 138540653

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

3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138540653) has the molecular formula C41H43N7O3S and a molecular weight of 713.91 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138540653
• Molecular Formula: C41H43N7O3S
• Molecular Weight: 713.91 g/mol
• Exact Mass: 713.31
• IUPAC Name: 3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1cccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(Cc6cnc(-c7ccc(C)nc7)s6)C[C@H]5c5ccccc5)CC4)cnc32)c1
• InChI: InChI=1S/C41H43N7O3S/c1-28-7-6-10-32(21-28)48-18-14-35-37(48)44-27-47(40(35)50)26-41(51)15-19-46(20-16-41)39(49)34-13-17-45(25-36(34)30-8-4-3-5-9-30)24-33-23-43-38(52-33)31-12-11-29(2)42-22-31/h3-12,14,18,21-23,27,34,36,51H,13,15-17,19-20,24-26H2,1-2H3/t34-,36+/m1/s1
• InChIKey: KMAWVKHLRCIORX-VHFKIGOXSA-N
• XLogP: 5.98
• TPSA: 109.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.91
LogP ≤ 5	5.98
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-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 138540653) is 3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-one is Cc1cccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(Cc6cnc(-c7ccc(C)nc7)s6)C[C@H]5c5ccccc5)CC4)cnc32)c1.

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

The InChIKey is KMAWVKHLRCIORX-VHFKIGOXSA-N. The full InChI is InChI=1S/C41H43N7O3S/c1-28-7-6-10-32(21-28)48-18-14-35-37(48)44-27-47(40(35)50)26-41(51)15-19-46(20-16-41)39(49)34-13-17-45(25-36(34)30-8-4-3-5-9-30)24-33-23-43-38(52-33)31-12-11-29(2)42-22-31/h3-12,14,18,21-23,27,34,36,51H,13,15-17,19-20,24-26H2,1-2H3/t34-,36+/m1/s1.

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

3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 713.91 g/mol, XLogP of 5.98, 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-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138540653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).