N-[3-[5-(5-benzyl-3-pyridinyl)-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-(pyrrolidin-1-ylmethyl)pyridin-3-amine

C33H35N5 — CID 142333171

About N-[3-[5-(5-benzyl-3-pyridinyl)-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-(pyrrolidin-1-ylmethyl)pyridin-3-amine

N-[3-[5-(5-benzyl-3-pyridinyl)-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-(pyrrolidin-1-ylmethyl)pyridin-3-amine (PubChem CID 142333171) has the molecular formula C33H35N5 and a molecular weight of 501.68 g/mol. Its IUPAC name is N-[3-[5-(5-benzyl-3-pyridinyl)-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-(pyrrolidin-1-ylmethyl)pyridin-3-amine.

Molecular Properties

• Compound Name: N-[3-[5-(5-benzyl-3-pyridinyl)-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-(pyrrolidin-1-ylmethyl)pyridin-3-amine
• PubChem CID: 142333171
• Molecular Formula: C33H35N5
• Molecular Weight: 501.68 g/mol
• Exact Mass: 501.29
• IUPAC Name: N-[3-[5-(5-benzyl-3-pyridinyl)-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-(pyrrolidin-1-ylmethyl)pyridin-3-amine
• SMILES: C=C(Nc1ccc(CN2CCCC2)nc1)C(=C)c1cc(-c2cncc(Cc3ccccc3)c2)ccc1NC
• InChI: InChI=1S/C33H35N5/c1-24(25(2)37-30-12-13-31(36-22-30)23-38-15-7-8-16-38)32-19-28(11-14-33(32)34-3)29-18-27(20-35-21-29)17-26-9-5-4-6-10-26/h4-6,9-14,18-22,34,37H,1-2,7-8,15-17,23H2,3H3
• InChIKey: NEUPAFRNPQSZAN-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 53.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.68
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(5-benzyl-3-pyridinyl)-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-(pyrrolidin-1-ylmethyl)pyridin-3-amine?

The IUPAC name of N-[3-[5-(5-benzyl-3-pyridinyl)-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-(pyrrolidin-1-ylmethyl)pyridin-3-amine (CID 142333171) is N-[3-[5-(5-benzyl-3-pyridinyl)-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-(pyrrolidin-1-ylmethyl)pyridin-3-amine.

What is the SMILES notation for N-[3-[5-(5-benzyl-3-pyridinyl)-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-(pyrrolidin-1-ylmethyl)pyridin-3-amine?

The canonical SMILES for N-[3-[5-(5-benzyl-3-pyridinyl)-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-(pyrrolidin-1-ylmethyl)pyridin-3-amine is C=C(Nc1ccc(CN2CCCC2)nc1)C(=C)c1cc(-c2cncc(Cc3ccccc3)c2)ccc1NC.

What is the InChIKey of N-[3-[5-(5-benzyl-3-pyridinyl)-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-(pyrrolidin-1-ylmethyl)pyridin-3-amine?

The InChIKey is NEUPAFRNPQSZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5/c1-24(25(2)37-30-12-13-31(36-22-30)23-38-15-7-8-16-38)32-19-28(11-14-33(32)34-3)29-18-27(20-35-21-29)17-26-9-5-4-6-10-26/h4-6,9-14,18-22,34,37H,1-2,7-8,15-17,23H2,3H3.

What are the key properties of N-[3-[5-(5-benzyl-3-pyridinyl)-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-(pyrrolidin-1-ylmethyl)pyridin-3-amine?

N-[3-[5-(5-benzyl-3-pyridinyl)-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-(pyrrolidin-1-ylmethyl)pyridin-3-amine has a molecular weight of 501.68 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(5-benzyl-3-pyridinyl)-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-(pyrrolidin-1-ylmethyl)pyridin-3-amine is sourced from PubChem (CID 142333171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).