2-[1-[bis(prop-2-enyl)amino]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C29H25F6N5 — CID 87758722

About 2-[1-[bis(prop-2-enyl)amino]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-[1-[bis(prop-2-enyl)amino]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 87758722) has the molecular formula C29H25F6N5 and a molecular weight of 557.54 g/mol. Its IUPAC name is 2-[1-[bis(prop-2-enyl)amino]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-[1-[bis(prop-2-enyl)amino]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
• PubChem CID: 87758722
• Molecular Formula: C29H25F6N5
• Molecular Weight: 557.54 g/mol
• Exact Mass: 557.20
• IUPAC Name: 2-[1-[bis(prop-2-enyl)amino]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
• SMILES: C=CCN(CC=C)C(C)c1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
• InChI: InChI=1S/C29H25F6N5/c1-4-15-40(16-5-2)18(3)26-38-24-17-19(25-23(29(33,34)35)7-6-14-36-25)8-13-22(24)27(39-26)37-21-11-9-20(10-12-21)28(30,31)32/h4-14,17-18H,1-2,15-16H2,3H3,(H,37,38,39)
• InChIKey: DFPMZDCAXSWKEG-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 53.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[bis(prop-2-enyl)amino]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

The IUPAC name of 2-[1-[bis(prop-2-enyl)amino]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 87758722) is 2-[1-[bis(prop-2-enyl)amino]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

What is the SMILES notation for 2-[1-[bis(prop-2-enyl)amino]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

The canonical SMILES for 2-[1-[bis(prop-2-enyl)amino]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is C=CCN(CC=C)C(C)c1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.

What is the InChIKey of 2-[1-[bis(prop-2-enyl)amino]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

The InChIKey is DFPMZDCAXSWKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F6N5/c1-4-15-40(16-5-2)18(3)26-38-24-17-19(25-23(29(33,34)35)7-6-14-36-25)8-13-22(24)27(39-26)37-21-11-9-20(10-12-21)28(30,31)32/h4-14,17-18H,1-2,15-16H2,3H3,(H,37,38,39).

What are the key properties of 2-[1-[bis(prop-2-enyl)amino]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

2-[1-[bis(prop-2-enyl)amino]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 557.54 g/mol, XLogP of 8.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[bis(prop-2-enyl)amino]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 87758722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).