3-[[4-hydroxy-1-[(3R,4R)-1-[3-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

C36H38N6O4S — CID 138540430

About 3-[[4-hydroxy-1-[(3R,4R)-1-[3-(6-methyl-3-pyridinyl)thiophene-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-[3-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138540430) has the molecular formula C36H38N6O4S and a molecular weight of 650.81 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R,4R)-1-[3-(6-methyl-3-pyridinyl)thiophene-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-[3-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138540430
• Molecular Formula: C36H38N6O4S
• Molecular Weight: 650.81 g/mol
• Exact Mass: 650.27
• IUPAC Name: 3-[[4-hydroxy-1-[(3R,4R)-1-[3-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccc(-c2ccsc2C(=O)N2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc5c(ccn5C)c4=O)CC3)[C@H](c3ccccc3)C2)cn1
• InChI: InChI=1S/C36H38N6O4S/c1-24-8-9-26(20-37-24)27-12-19-47-31(27)35(45)41-16-11-28(30(21-41)25-6-4-3-5-7-25)33(43)40-17-13-36(46,14-18-40)22-42-23-38-32-29(34(42)44)10-15-39(32)2/h3-10,12,15,19-20,23,28,30,46H,11,13-14,16-18,21-22H2,1-2H3/t28-,30+/m1/s1
• InChIKey: HYHXZDGJMQJHHQ-DGPALRBDSA-N
• XLogP: 4.47
• TPSA: 113.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.81
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-1-[3-(6-methyl-3-pyridinyl)thiophene-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-[3-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 138540430) is 3-[[4-hydroxy-1-[(3R,4R)-1-[3-(6-methyl-3-pyridinyl)thiophene-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-[3-(6-methyl-3-pyridinyl)thiophene-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-[3-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is Cc1ccc(-c2ccsc2C(=O)N2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc5c(ccn5C)c4=O)CC3)[C@H](c3ccccc3)C2)cn1.

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

The InChIKey is HYHXZDGJMQJHHQ-DGPALRBDSA-N. The full InChI is InChI=1S/C36H38N6O4S/c1-24-8-9-26(20-37-24)27-12-19-47-31(27)35(45)41-16-11-28(30(21-41)25-6-4-3-5-7-25)33(43)40-17-13-36(46,14-18-40)22-42-23-38-32-29(34(42)44)10-15-39(32)2/h3-10,12,15,19-20,23,28,30,46H,11,13-14,16-18,21-22H2,1-2H3/t28-,30+/m1/s1.

What are the key properties of 3-[[4-hydroxy-1-[(3R,4R)-1-[3-(6-methyl-3-pyridinyl)thiophene-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-[3-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 650.81 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-hydroxy-1-[(3R,4R)-1-[3-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138540430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).