N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-6-[2-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine

C24H18F4N6 — CID 110170151

About N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-6-[2-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine

N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-6-[2-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 110170151) has the molecular formula C24H18F4N6 and a molecular weight of 466.44 g/mol. Its IUPAC name is N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-6-[2-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-6-[2-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine
• PubChem CID: 110170151
• Molecular Formula: C24H18F4N6
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.15
• IUPAC Name: N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-6-[2-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine
• SMILES: Fc1ccc2nc(CCCNc3ncnc4ccc(-c5ccccc5C(F)(F)F)nc34)[nH]c2c1
• InChI: InChI=1S/C24H18F4N6/c25-14-7-8-18-20(12-14)33-21(32-18)6-3-11-29-23-22-19(30-13-31-23)10-9-17(34-22)15-4-1-2-5-16(15)24(26,27)28/h1-2,4-5,7-10,12-13H,3,6,11H2,(H,32,33)(H,29,30,31)
• InChIKey: AFXLKPBDWITTNB-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-6-[2-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-6-[2-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine (CID 110170151) is N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-6-[2-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-6-[2-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-6-[2-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine is Fc1ccc2nc(CCCNc3ncnc4ccc(-c5ccccc5C(F)(F)F)nc34)[nH]c2c1.

What is the InChIKey of N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-6-[2-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?

The InChIKey is AFXLKPBDWITTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6/c25-14-7-8-18-20(12-14)33-21(32-18)6-3-11-29-23-22-19(30-13-31-23)10-9-17(34-22)15-4-1-2-5-16(15)24(26,27)28/h1-2,4-5,7-10,12-13H,3,6,11H2,(H,32,33)(H,29,30,31).

What are the key properties of N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-6-[2-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?

N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-6-[2-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 466.44 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-6-[2-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 110170151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).