N-[3-[3-(hydroxymethyl)phenyl]propyl]-4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide

C35H40N6O4S — CID 70645911

About N-[3-[3-(hydroxymethyl)phenyl]propyl]-4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide

N-[3-[3-(hydroxymethyl)phenyl]propyl]-4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 70645911) has the molecular formula C35H40N6O4S and a molecular weight of 640.81 g/mol. Its IUPAC name is N-[3-[3-(hydroxymethyl)phenyl]propyl]-4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-(hydroxymethyl)phenyl]propyl]-4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
• PubChem CID: 70645911
• Molecular Formula: C35H40N6O4S
• Molecular Weight: 640.81 g/mol
• Exact Mass: 640.28
• IUPAC Name: N-[3-[3-(hydroxymethyl)phenyl]propyl]-4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
• SMILES: CNCc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)N(CCCc5cccc(CO)c5)C5CCNCC5)cc4)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C35H40N6O4S/c1-36-22-26-7-11-30(12-8-26)40-23-29-21-33(38-34(29)39-35(40)43)28-9-13-32(14-10-28)46(44,45)41(31-15-17-37-18-16-31)19-3-6-25-4-2-5-27(20-25)24-42/h2,4-5,7-14,20-21,23,31,36-37,42H,3,6,15-19,22,24H2,1H3,(H,38,39,43)
• InChIKey: CHURGYYHRRJOLB-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 132.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.81
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(hydroxymethyl)phenyl]propyl]-4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?

The IUPAC name of N-[3-[3-(hydroxymethyl)phenyl]propyl]-4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide (CID 70645911) is N-[3-[3-(hydroxymethyl)phenyl]propyl]-4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide.

What is the SMILES notation for N-[3-[3-(hydroxymethyl)phenyl]propyl]-4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?

The canonical SMILES for N-[3-[3-(hydroxymethyl)phenyl]propyl]-4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide is CNCc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)N(CCCc5cccc(CO)c5)C5CCNCC5)cc4)[nH]c3nc2=O)cc1.

What is the InChIKey of N-[3-[3-(hydroxymethyl)phenyl]propyl]-4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?

The InChIKey is CHURGYYHRRJOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O4S/c1-36-22-26-7-11-30(12-8-26)40-23-29-21-33(38-34(29)39-35(40)43)28-9-13-32(14-10-28)46(44,45)41(31-15-17-37-18-16-31)19-3-6-25-4-2-5-27(20-25)24-42/h2,4-5,7-14,20-21,23,31,36-37,42H,3,6,15-19,22,24H2,1H3,(H,38,39,43).

What are the key properties of N-[3-[3-(hydroxymethyl)phenyl]propyl]-4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?

N-[3-[3-(hydroxymethyl)phenyl]propyl]-4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 640.81 g/mol, XLogP of 3.97, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(hydroxymethyl)phenyl]propyl]-4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 70645911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).