2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C30H29F6N5 — CID 22030394

About 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030394) has the molecular formula C30H29F6N5 and a molecular weight of 573.59 g/mol. Its IUPAC name is 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
• PubChem CID: 22030394
• Molecular Formula: C30H29F6N5
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.23
• IUPAC Name: 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
• SMILES: CC(c1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)N1CCCC(C)(C)C1
• InChI: InChI=1S/C30H29F6N5/c1-18(41-15-5-13-28(2,3)17-41)26-39-24-16-19(25-23(30(34,35)36)6-4-14-37-25)7-12-22(24)27(40-26)38-21-10-8-20(9-11-21)29(31,32)33/h4,6-12,14,16,18H,5,13,15,17H2,1-3H3,(H,38,39,40)
• InChIKey: UFXHBNULTBGEMP-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 53.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

The IUPAC name of 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030394) is 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

What is the SMILES notation for 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

The canonical SMILES for 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CC(c1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)N1CCCC(C)(C)C1.

What is the InChIKey of 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

The InChIKey is UFXHBNULTBGEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6N5/c1-18(41-15-5-13-28(2,3)17-41)26-39-24-16-19(25-23(30(34,35)36)6-4-14-37-25)7-12-22(24)27(40-26)38-21-10-8-20(9-11-21)29(31,32)33/h4,6-12,14,16,18H,5,13,15,17H2,1-3H3,(H,38,39,40).

What are the key properties of 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 573.59 g/mol, XLogP of 8.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).