N-(2-aminophenyl)-5-[[1-(pyridin-3-ylamino)ethenyl-(3-pyrrolidin-1-ylpropyl)amino]methyl]pyridine-2-carboxamide

C27H33N7O — CID 89124441

About N-(2-aminophenyl)-5-[[1-(pyridin-3-ylamino)ethenyl-(3-pyrrolidin-1-ylpropyl)amino]methyl]pyridine-2-carboxamide

N-(2-aminophenyl)-5-[[1-(pyridin-3-ylamino)ethenyl-(3-pyrrolidin-1-ylpropyl)amino]methyl]pyridine-2-carboxamide (PubChem CID 89124441) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[[1-(pyridin-3-ylamino)ethenyl-(3-pyrrolidin-1-ylpropyl)amino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-5-[[1-(pyridin-3-ylamino)ethenyl-(3-pyrrolidin-1-ylpropyl)amino]methyl]pyridine-2-carboxamide
• PubChem CID: 89124441
• Molecular Formula: C27H33N7O
• Molecular Weight: 471.61 g/mol
• Exact Mass: 471.27
• IUPAC Name: N-(2-aminophenyl)-5-[[1-(pyridin-3-ylamino)ethenyl-(3-pyrrolidin-1-ylpropyl)amino]methyl]pyridine-2-carboxamide
• SMILES: C=C(Nc1cccnc1)N(CCCN1CCCC1)Cc1ccc(C(=O)Nc2ccccc2N)nc1
• InChI: InChI=1S/C27H33N7O/c1-21(31-23-8-6-13-29-19-23)34(17-7-16-33-14-4-5-15-33)20-22-11-12-26(30-18-22)27(35)32-25-10-3-2-9-24(25)28/h2-3,6,8-13,18-19,31H,1,4-5,7,14-17,20,28H2,(H,32,35)
• InChIKey: OXYZARUUXKUPLG-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 99.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.61
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-5-[[1-(pyridin-3-ylamino)ethenyl-(3-pyrrolidin-1-ylpropyl)amino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-(2-aminophenyl)-5-[[1-(pyridin-3-ylamino)ethenyl-(3-pyrrolidin-1-ylpropyl)amino]methyl]pyridine-2-carboxamide (CID 89124441) is N-(2-aminophenyl)-5-[[1-(pyridin-3-ylamino)ethenyl-(3-pyrrolidin-1-ylpropyl)amino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-(2-aminophenyl)-5-[[1-(pyridin-3-ylamino)ethenyl-(3-pyrrolidin-1-ylpropyl)amino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-(2-aminophenyl)-5-[[1-(pyridin-3-ylamino)ethenyl-(3-pyrrolidin-1-ylpropyl)amino]methyl]pyridine-2-carboxamide is C=C(Nc1cccnc1)N(CCCN1CCCC1)Cc1ccc(C(=O)Nc2ccccc2N)nc1.

What is the InChIKey of N-(2-aminophenyl)-5-[[1-(pyridin-3-ylamino)ethenyl-(3-pyrrolidin-1-ylpropyl)amino]methyl]pyridine-2-carboxamide?

The InChIKey is OXYZARUUXKUPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c1-21(31-23-8-6-13-29-19-23)34(17-7-16-33-14-4-5-15-33)20-22-11-12-26(30-18-22)27(35)32-25-10-3-2-9-24(25)28/h2-3,6,8-13,18-19,31H,1,4-5,7,14-17,20,28H2,(H,32,35).

What are the key properties of N-(2-aminophenyl)-5-[[1-(pyridin-3-ylamino)ethenyl-(3-pyrrolidin-1-ylpropyl)amino]methyl]pyridine-2-carboxamide?

N-(2-aminophenyl)-5-[[1-(pyridin-3-ylamino)ethenyl-(3-pyrrolidin-1-ylpropyl)amino]methyl]pyridine-2-carboxamide has a molecular weight of 471.61 g/mol, XLogP of 4.18, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-5-[[1-(pyridin-3-ylamino)ethenyl-(3-pyrrolidin-1-ylpropyl)amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 89124441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).