6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine

C26H25ClN8 — CID 162658362

About 6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine

6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine (PubChem CID 162658362) has the molecular formula C26H25ClN8 and a molecular weight of 485.00 g/mol. Its IUPAC name is 6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine.

Molecular Properties

• Compound Name: 6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
• PubChem CID: 162658362
• Molecular Formula: C26H25ClN8
• Molecular Weight: 485.00 g/mol
• Exact Mass: 484.19
• IUPAC Name: 6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
• SMILES: Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1
• InChI: InChI=1S/C26H25ClN8/c27-21-5-7-25-24(16-21)26(17-22(31-25)6-4-20-8-12-28-13-9-20)29-10-1-2-14-35-19-23(32-33-35)18-34-15-3-11-30-34/h3-9,11-13,15-17,19H,1-2,10,14,18H2,(H,29,31)/b6-4+
• InChIKey: CFZAFKKHEAZBEK-GQCTYLIASA-N
• XLogP: 5.18
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.00
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?

The IUPAC name of 6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine (CID 162658362) is 6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine.

What is the SMILES notation for 6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?

The canonical SMILES for 6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine is Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1.

What is the InChIKey of 6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?

The InChIKey is CFZAFKKHEAZBEK-GQCTYLIASA-N. The full InChI is InChI=1S/C26H25ClN8/c27-21-5-7-25-24(16-21)26(17-22(31-25)6-4-20-8-12-28-13-9-20)29-10-1-2-14-35-19-23(32-33-35)18-34-15-3-11-30-34/h3-9,11-13,15-17,19H,1-2,10,14,18H2,(H,29,31)/b6-4+.

What are the key properties of 6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?

6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine has a molecular weight of 485.00 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine is sourced from PubChem (CID 162658362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).