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

C26H23ClN6 — CID 177317072

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

3-[3-[4-(chloromethyl)phenyl]-5-(5-propan-2-yl-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 177317072) has the molecular formula C26H23ClN6 and a molecular weight of 454.97 g/mol. Its IUPAC name is 3-[3-[4-(chloromethyl)phenyl]-5-(5-propan-2-yl-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[3-[4-(chloromethyl)phenyl]-5-(5-propan-2-yl-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• PubChem CID: 177317072
• Molecular Formula: C26H23ClN6
• Molecular Weight: 454.97 g/mol
• Exact Mass: 454.17
• IUPAC Name: 3-[3-[4-(chloromethyl)phenyl]-5-(5-propan-2-yl-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• SMILES: CC(C)c1ccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CCl)cc4)c3n2)nc1
• InChI: InChI=1S/C26H23ClN6/c1-16(2)18-7-10-21(30-15-18)22-11-12-23-26(31-22)33(19-8-5-17(14-27)6-9-19)25(32-23)20-4-3-13-29-24(20)28/h3-13,15-16H,14H2,1-2H3,(H2,28,29)
• InChIKey: MDSWVKINDKRCTI-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 82.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.97
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4-(chloromethyl)phenyl]-5-(5-propan-2-yl-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 177317072) is 3-[3-[4-(chloromethyl)phenyl]-5-(5-propan-2-yl-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

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

The canonical SMILES for 3-[3-[4-(chloromethyl)phenyl]-5-(5-propan-2-yl-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is CC(C)c1ccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CCl)cc4)c3n2)nc1.

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

The InChIKey is MDSWVKINDKRCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6/c1-16(2)18-7-10-21(30-15-18)22-11-12-23-26(31-22)33(19-8-5-17(14-27)6-9-19)25(32-23)20-4-3-13-29-24(20)28/h3-13,15-16H,14H2,1-2H3,(H2,28,29).

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

3-[3-[4-(chloromethyl)phenyl]-5-(5-propan-2-yl-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 454.97 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(chloromethyl)phenyl]-5-(5-propan-2-yl-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 177317072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).