3-[3-[4-(chloromethyl)phenyl]-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C25H17ClN6 — CID 171599525

About 3-[3-[4-(chloromethyl)phenyl]-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

3-[3-[4-(chloromethyl)phenyl]-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 171599525) has the molecular formula C25H17ClN6 and a molecular weight of 436.91 g/mol. Its IUPAC name is 3-[3-[4-(chloromethyl)phenyl]-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[3-[4-(chloromethyl)phenyl]-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• PubChem CID: 171599525
• Molecular Formula: C25H17ClN6
• Molecular Weight: 436.91 g/mol
• Exact Mass: 436.12
• IUPAC Name: 3-[3-[4-(chloromethyl)phenyl]-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• SMILES: [C-]#[N+]c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CCl)cc4)c3n2)c1
• InChI: InChI=1S/C25H17ClN6/c1-28-18-5-2-4-17(14-18)21-11-12-22-25(30-21)32(19-9-7-16(15-26)8-10-19)24(31-22)20-6-3-13-29-23(20)27/h2-14H,15H2,(H2,27,29)
• InChIKey: FSLADPGVCOWBID-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 73.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.91
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(chloromethyl)phenyl]-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The IUPAC name of 3-[3-[4-(chloromethyl)phenyl]-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 171599525) is 3-[3-[4-(chloromethyl)phenyl]-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

What is the SMILES notation for 3-[3-[4-(chloromethyl)phenyl]-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The canonical SMILES for 3-[3-[4-(chloromethyl)phenyl]-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is [C-]#[N+]c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CCl)cc4)c3n2)c1.

What is the InChIKey of 3-[3-[4-(chloromethyl)phenyl]-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The InChIKey is FSLADPGVCOWBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN6/c1-28-18-5-2-4-17(14-18)21-11-12-22-25(30-21)32(19-9-7-16(15-26)8-10-19)24(31-22)20-6-3-13-29-23(20)27/h2-14H,15H2,(H2,27,29).

What are the key properties of 3-[3-[4-(chloromethyl)phenyl]-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

3-[3-[4-(chloromethyl)phenyl]-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 436.91 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(chloromethyl)phenyl]-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 171599525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).