4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

C32H38N6O — CID 146274528

About 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 146274528) has the molecular formula C32H38N6O and a molecular weight of 522.70 g/mol. Its IUPAC name is 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
• PubChem CID: 146274528
• Molecular Formula: C32H38N6O
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.31
• IUPAC Name: 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
• SMILES: CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)NCCCN6CCCC6)cc5)c4c3)cc2)CC1
• InChI: InChI=1S/C32H38N6O/c1-36-17-19-38(20-18-36)28-11-9-24(10-12-28)27-21-29-30(23-35-31(29)34-22-27)25-5-7-26(8-6-25)32(39)33-13-4-16-37-14-2-3-15-37/h5-12,21-23H,2-4,13-20H2,1H3,(H,33,39)(H,34,35)
• InChIKey: OWACEWMDIJXFCX-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 67.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The IUPAC name of 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 146274528) is 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

What is the SMILES notation for 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The canonical SMILES for 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)NCCCN6CCCC6)cc5)c4c3)cc2)CC1.

What is the InChIKey of 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The InChIKey is OWACEWMDIJXFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O/c1-36-17-19-38(20-18-36)28-11-9-24(10-12-28)27-21-29-30(23-35-31(29)34-22-27)25-5-7-26(8-6-25)32(39)33-13-4-16-37-14-2-3-15-37/h5-12,21-23H,2-4,13-20H2,1H3,(H,33,39)(H,34,35).

What are the key properties of 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 522.70 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 146274528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).