4-[3-[4-(aminomethyl)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide

C36H41N7O2S — CID 66581705

About 4-[3-[4-(aminomethyl)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide

4-[3-[4-(aminomethyl)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 66581705) has the molecular formula C36H41N7O2S and a molecular weight of 635.84 g/mol. Its IUPAC name is 4-[3-[4-(aminomethyl)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[4-(aminomethyl)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide
• PubChem CID: 66581705
• Molecular Formula: C36H41N7O2S
• Molecular Weight: 635.84 g/mol
• Exact Mass: 635.30
• IUPAC Name: 4-[3-[4-(aminomethyl)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide
• SMILES: C=C1N=c2[nH]c(-c3ccc(S(=O)(=O)N(CCCN4CCc5ccccc54)C4CCNCC4)cc3)cc2=CN1c1ccc(CN)cc1
• InChI: InChI=1S/C36H41N7O2S/c1-26-39-36-30(25-42(26)31-11-7-27(24-37)8-12-31)23-34(40-36)28-9-13-33(14-10-28)46(44,45)43(32-15-18-38-19-16-32)21-4-20-41-22-17-29-5-2-3-6-35(29)41/h2-3,5-14,23,25,32,38H,1,4,15-22,24,37H2,(H,39,40)
• InChIKey: KTGLLRATOIDQKF-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 110.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.84
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(aminomethyl)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide?

The IUPAC name of 4-[3-[4-(aminomethyl)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide (CID 66581705) is 4-[3-[4-(aminomethyl)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 4-[3-[4-(aminomethyl)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide?

The canonical SMILES for 4-[3-[4-(aminomethyl)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide is C=C1N=c2[nH]c(-c3ccc(S(=O)(=O)N(CCCN4CCc5ccccc54)C4CCNCC4)cc3)cc2=CN1c1ccc(CN)cc1.

What is the InChIKey of 4-[3-[4-(aminomethyl)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide?

The InChIKey is KTGLLRATOIDQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O2S/c1-26-39-36-30(25-42(26)31-11-7-27(24-37)8-12-31)23-34(40-36)28-9-13-33(14-10-28)46(44,45)43(32-15-18-38-19-16-32)21-4-20-41-22-17-29-5-2-3-6-35(29)41/h2-3,5-14,23,25,32,38H,1,4,15-22,24,37H2,(H,39,40).

What are the key properties of 4-[3-[4-(aminomethyl)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide?

4-[3-[4-(aminomethyl)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 635.84 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(aminomethyl)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 66581705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).