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

C35H37N7O4S — CID 138540601

About 3-[[4-hydroxy-1-[(3R,4R)-1-[5-(5-methylpyrazin-2-yl)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-[5-(5-methylpyrazin-2-yl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138540601) has the molecular formula C35H37N7O4S and a molecular weight of 651.79 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R,4R)-1-[5-(5-methylpyrazin-2-yl)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-[5-(5-methylpyrazin-2-yl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138540601
• Molecular Formula: C35H37N7O4S
• Molecular Weight: 651.79 g/mol
• Exact Mass: 651.26
• IUPAC Name: 3-[[4-hydroxy-1-[(3R,4R)-1-[5-(5-methylpyrazin-2-yl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1cnc(-c2ccc(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
• InChI: InChI=1S/C35H37N7O4S/c1-23-18-37-28(19-36-23)29-8-9-30(47-29)34(45)41-15-11-25(27(20-41)24-6-4-3-5-7-24)32(43)40-16-12-35(46,13-17-40)21-42-22-38-31-26(33(42)44)10-14-39(31)2/h3-10,14,18-19,22,25,27,46H,11-13,15-17,20-21H2,1-2H3/t25-,27+/m1/s1
• InChIKey: XYCSHPDZWDEWBT-VPUSJEBWSA-N
• XLogP: 3.86
• TPSA: 126.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.79
LogP ≤ 5	3.86
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-[5-(5-methylpyrazin-2-yl)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-[5-(5-methylpyrazin-2-yl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 138540601) is 3-[[4-hydroxy-1-[(3R,4R)-1-[5-(5-methylpyrazin-2-yl)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-[5-(5-methylpyrazin-2-yl)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-[5-(5-methylpyrazin-2-yl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is Cc1cnc(-c2ccc(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1.

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

The InChIKey is XYCSHPDZWDEWBT-VPUSJEBWSA-N. The full InChI is InChI=1S/C35H37N7O4S/c1-23-18-37-28(19-36-23)29-8-9-30(47-29)34(45)41-15-11-25(27(20-41)24-6-4-3-5-7-24)32(43)40-16-12-35(46,13-17-40)21-42-22-38-31-26(33(42)44)10-14-39(31)2/h3-10,14,18-19,22,25,27,46H,11-13,15-17,20-21H2,1-2H3/t25-,27+/m1/s1.

What are the key properties of 3-[[4-hydroxy-1-[(3R,4R)-1-[5-(5-methylpyrazin-2-yl)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-[5-(5-methylpyrazin-2-yl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 651.79 g/mol, XLogP of 3.86, 6 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-[5-(5-methylpyrazin-2-yl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138540601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).