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

C23H16ClFN6 — CID 177317077

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

3-[3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine (PubChem CID 177317077) has the molecular formula C23H16ClFN6 and a molecular weight of 430.87 g/mol. Its IUPAC name is 3-[3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine
• PubChem CID: 177317077
• Molecular Formula: C23H16ClFN6
• Molecular Weight: 430.87 g/mol
• Exact Mass: 430.11
• IUPAC Name: 3-[3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine
• SMILES: Nc1ncccc1-c1nc2ncc(-c3ccc(F)cc3)nc2n1-c1ccc(CCl)cc1
• InChI: InChI=1S/C23H16ClFN6/c24-12-14-3-9-17(10-4-14)31-22(18-2-1-11-27-20(18)26)30-21-23(31)29-19(13-28-21)15-5-7-16(25)8-6-15/h1-11,13H,12H2,(H2,26,27)
• InChIKey: GPCIZVZCMGMZNT-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 82.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.87
LogP ≤ 5	5.00
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-(4-fluorophenyl)imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine?

The IUPAC name of 3-[3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine (CID 177317077) is 3-[3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine.

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

The canonical SMILES for 3-[3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine is Nc1ncccc1-c1nc2ncc(-c3ccc(F)cc3)nc2n1-c1ccc(CCl)cc1.

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

The InChIKey is GPCIZVZCMGMZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN6/c24-12-14-3-9-17(10-4-14)31-22(18-2-1-11-27-20(18)26)30-21-23(31)29-19(13-28-21)15-5-7-16(25)8-6-15/h1-11,13H,12H2,(H2,26,27).

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

3-[3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine has a molecular weight of 430.87 g/mol, XLogP of 5.00, 4 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-(4-fluorophenyl)imidazo[4,5-b]pyrazin-2-yl]pyridin-2-amine is sourced from PubChem (CID 177317077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).