2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

C31H34F6N6 — CID 22030507

About 2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (PubChem CID 22030507) has the molecular formula C31H34F6N6 and a molecular weight of 604.64 g/mol. Its IUPAC name is 2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
• PubChem CID: 22030507
• Molecular Formula: C31H34F6N6
• Molecular Weight: 604.64 g/mol
• Exact Mass: 604.27
• IUPAC Name: 2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
• SMILES: CCCCCN(CCCCC)Cc1nc(Nc2ccc(C(F)(F)F)nc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
• InChI: InChI=1S/C31H34F6N6/c1-3-5-7-16-43(17-8-6-4-2)20-27-41-25-18-21(28-24(30(32,33)34)10-9-15-38-28)11-13-23(25)29(42-27)40-22-12-14-26(39-19-22)31(35,36)37/h9-15,18-19H,3-8,16-17,20H2,1-2H3,(H,40,41,42)
• InChIKey: IZSBGDVOPJOXGE-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 66.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.64
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?

The IUPAC name of 2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (CID 22030507) is 2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.

What is the SMILES notation for 2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?

The canonical SMILES for 2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is CCCCCN(CCCCC)Cc1nc(Nc2ccc(C(F)(F)F)nc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.

What is the InChIKey of 2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?

The InChIKey is IZSBGDVOPJOXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F6N6/c1-3-5-7-16-43(17-8-6-4-2)20-27-41-25-18-21(28-24(30(32,33)34)10-9-15-38-28)11-13-23(25)29(42-27)40-22-12-14-26(39-19-22)31(35,36)37/h9-15,18-19H,3-8,16-17,20H2,1-2H3,(H,40,41,42).

What are the key properties of 2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?

2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine has a molecular weight of 604.64 g/mol, XLogP of 9.05, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).