3-[3-[4-(chloromethyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethene

C26H22ClN5 — CID 171103414

About 3-[3-[4-(chloromethyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethene

3-[3-[4-(chloromethyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethene (PubChem CID 171103414) has the molecular formula C26H22ClN5 and a molecular weight of 439.95 g/mol. Its IUPAC name is 3-[3-[4-(chloromethyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethene.

Molecular Properties

• Compound Name: 3-[3-[4-(chloromethyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethene
• PubChem CID: 171103414
• Molecular Formula: C26H22ClN5
• Molecular Weight: 439.95 g/mol
• Exact Mass: 439.16
• IUPAC Name: 3-[3-[4-(chloromethyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethene
• SMILES: C=C.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CCl)cc1
• InChI: InChI=1S/C24H18ClN5.C2H4/c25-15-16-8-10-18(11-9-16)30-23(19-7-4-14-27-22(19)26)29-21-13-12-20(28-24(21)30)17-5-2-1-3-6-17;1-2/h1-14H,15H2,(H2,26,27);1-2H2
• InChIKey: BFFCTCHNPJZOME-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 69.62 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	439.95
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4-(chloromethyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethene (CID 171103414) is 3-[3-[4-(chloromethyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethene.

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

The canonical SMILES for 3-[3-[4-(chloromethyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethene is C=C.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CCl)cc1.

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

The InChIKey is BFFCTCHNPJZOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5.C2H4/c25-15-16-8-10-18(11-9-16)30-23(19-7-4-14-27-22(19)26)29-21-13-12-20(28-24(21)30)17-5-2-1-3-6-17;1-2/h1-14H,15H2,(H2,26,27);1-2H2.

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

3-[3-[4-(chloromethyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethene has a molecular weight of 439.95 g/mol, XLogP of 6.27, 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-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethene is sourced from PubChem (CID 171103414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).