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

C34H38N8O4S — CID 138540610

About 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-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-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138540610) has the molecular formula C34H38N8O4S and a molecular weight of 654.80 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-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-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138540610
• Molecular Formula: C34H38N8O4S
• Molecular Weight: 654.80 g/mol
• Exact Mass: 654.27
• IUPAC Name: 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1nc(-c2cnn(C)c2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C34H38N8O4S/c1-22-28(47-30(37-22)24-17-36-39(3)18-24)33(45)41-14-10-25(27(19-41)23-7-5-4-6-8-23)31(43)40-15-11-34(46,12-16-40)20-42-21-35-29-26(32(42)44)9-13-38(29)2/h4-9,13,17-18,21,25,27,46H,10-12,14-16,19-20H2,1-3H3/t25-,27+/m1/s1
• InChIKey: RZGFRIGAKKVQKO-VPUSJEBWSA-N
• XLogP: 3.20
• TPSA: 131.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.80
LogP ≤ 5	3.20
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-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-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-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 138540610) is 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-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-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-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-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is Cc1nc(-c2cnn(C)c2)sc1C(=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-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is RZGFRIGAKKVQKO-VPUSJEBWSA-N. The full InChI is InChI=1S/C34H38N8O4S/c1-22-28(47-30(37-22)24-17-36-39(3)18-24)33(45)41-14-10-25(27(19-41)23-7-5-4-6-8-23)31(43)40-15-11-34(46,12-16-40)20-42-21-35-29-26(32(42)44)9-13-38(29)2/h4-9,13,17-18,21,25,27,46H,10-12,14-16,19-20H2,1-3H3/t25-,27+/m1/s1.

What are the key properties of 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-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-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 654.80 g/mol, XLogP of 3.20, 6 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-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138540610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).