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

C34H36N8O4S — CID 138540423

About 3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-5-pyrimidin-5-yl-1,3-thiazole-2-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-5-pyrimidin-5-yl-1,3-thiazole-2-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138540423) has the molecular formula C34H36N8O4S and a molecular weight of 652.78 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-5-pyrimidin-5-yl-1,3-thiazole-2-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-5-pyrimidin-5-yl-1,3-thiazole-2-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138540423
• Molecular Formula: C34H36N8O4S
• Molecular Weight: 652.78 g/mol
• Exact Mass: 652.26
• IUPAC Name: 3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-5-pyrimidin-5-yl-1,3-thiazole-2-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1nc(C(=O)N2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc5c(ccn5C)c4=O)CC3)[C@H](c3ccccc3)C2)sc1-c1cncnc1
• InChI: InChI=1S/C34H36N8O4S/c1-22-28(24-16-35-20-36-17-24)47-30(38-22)33(45)41-13-9-25(27(18-41)23-6-4-3-5-7-23)31(43)40-14-10-34(46,11-15-40)19-42-21-37-29-26(32(42)44)8-12-39(29)2/h3-8,12,16-17,20-21,25,27,46H,9-11,13-15,18-19H2,1-2H3/t25-,27+/m1/s1
• InChIKey: VHFAHCXHBJJPEE-VPUSJEBWSA-N
• XLogP: 3.26
• TPSA: 139.34 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	652.78
LogP ≤ 5	3.26
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-5-pyrimidin-5-yl-1,3-thiazole-2-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-5-pyrimidin-5-yl-1,3-thiazole-2-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 138540423) is 3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-5-pyrimidin-5-yl-1,3-thiazole-2-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-5-pyrimidin-5-yl-1,3-thiazole-2-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-5-pyrimidin-5-yl-1,3-thiazole-2-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is Cc1nc(C(=O)N2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc5c(ccn5C)c4=O)CC3)[C@H](c3ccccc3)C2)sc1-c1cncnc1.

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

The InChIKey is VHFAHCXHBJJPEE-VPUSJEBWSA-N. The full InChI is InChI=1S/C34H36N8O4S/c1-22-28(24-16-35-20-36-17-24)47-30(38-22)33(45)41-13-9-25(27(18-41)23-6-4-3-5-7-23)31(43)40-14-10-34(46,11-15-40)19-42-21-37-29-26(32(42)44)8-12-39(29)2/h3-8,12,16-17,20-21,25,27,46H,9-11,13-15,18-19H2,1-2H3/t25-,27+/m1/s1.

What are the key properties of 3-[[4-hydroxy-1-[(3R,4R)-1-(4-methyl-5-pyrimidin-5-yl-1,3-thiazole-2-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-5-pyrimidin-5-yl-1,3-thiazole-2-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 652.78 g/mol, XLogP of 3.26, 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-5-pyrimidin-5-yl-1,3-thiazole-2-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138540423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).