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

C34H37N7O5S2 — CID 138540511

About 3-[[4-hydroxy-1-[(3R,4R)-1-[(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)sulfonyl]-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-pyridin-4-yl-1,3-thiazol-5-yl)sulfonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138540511) has the molecular formula C34H37N7O5S2 and a molecular weight of 687.85 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R,4R)-1-[(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)sulfonyl]-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-pyridin-4-yl-1,3-thiazol-5-yl)sulfonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138540511
• Molecular Formula: C34H37N7O5S2
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.23
• IUPAC Name: 3-[[4-hydroxy-1-[(3R,4R)-1-[(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)sulfonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1nc(-c2ccncc2)sc1S(=O)(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C34H37N7O5S2/c1-23-33(47-30(37-23)25-8-14-35-15-9-25)48(45,46)41-17-11-26(28(20-41)24-6-4-3-5-7-24)31(42)39-18-12-34(44,13-19-39)21-40-22-36-29-27(32(40)43)10-16-38(29)2/h3-10,14-16,22,26,28,44H,11-13,17-21H2,1-2H3/t26-,28+/m1/s1
• InChIKey: XZHDGFBZMIFZFJ-IAPPQJPRSA-N
• XLogP: 3.41
• TPSA: 143.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	3.41
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-pyridin-4-yl-1,3-thiazol-5-yl)sulfonyl]-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-pyridin-4-yl-1,3-thiazol-5-yl)sulfonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 138540511) is 3-[[4-hydroxy-1-[(3R,4R)-1-[(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)sulfonyl]-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-pyridin-4-yl-1,3-thiazol-5-yl)sulfonyl]-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-pyridin-4-yl-1,3-thiazol-5-yl)sulfonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is Cc1nc(-c2ccncc2)sc1S(=O)(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1.

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

The InChIKey is XZHDGFBZMIFZFJ-IAPPQJPRSA-N. The full InChI is InChI=1S/C34H37N7O5S2/c1-23-33(47-30(37-23)25-8-14-35-15-9-25)48(45,46)41-17-11-26(28(20-41)24-6-4-3-5-7-24)31(42)39-18-12-34(44,13-19-39)21-40-22-36-29-27(32(40)43)10-16-38(29)2/h3-10,14-16,22,26,28,44H,11-13,17-21H2,1-2H3/t26-,28+/m1/s1.

What are the key properties of 3-[[4-hydroxy-1-[(3R,4R)-1-[(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)sulfonyl]-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-pyridin-4-yl-1,3-thiazol-5-yl)sulfonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 687.85 g/mol, XLogP of 3.41, 7 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-pyridin-4-yl-1,3-thiazol-5-yl)sulfonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138540511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).