6-[6-chloro-2-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine

C25H27ClF4N6O — CID 148851754

About 6-[6-chloro-2-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine

6-[6-chloro-2-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 148851754) has the molecular formula C25H27ClF4N6O and a molecular weight of 538.98 g/mol. Its IUPAC name is 6-[6-chloro-2-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[6-chloro-2-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 148851754
• Molecular Formula: C25H27ClF4N6O
• Molecular Weight: 538.98 g/mol
• Exact Mass: 538.19
• IUPAC Name: 6-[6-chloro-2-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Nc1ccc(C(F)(F)F)c(-c2cc3nc(OCCN4CC(CF)C4)nc(N4CCCCC4)c3cc2Cl)n1
• InChI: InChI=1S/C25H27ClF4N6O/c26-19-10-17-20(11-16(19)22-18(25(28,29)30)4-5-21(31)33-22)32-24(34-23(17)36-6-2-1-3-7-36)37-9-8-35-13-15(12-27)14-35/h4-5,10-11,15H,1-3,6-9,12-14H2,(H2,31,33)
• InChIKey: OXOYYKBAAOZRCQ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 80.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.98
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-2-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[6-chloro-2-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine (CID 148851754) is 6-[6-chloro-2-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-[6-chloro-2-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-[6-chloro-2-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine is Nc1ccc(C(F)(F)F)c(-c2cc3nc(OCCN4CC(CF)C4)nc(N4CCCCC4)c3cc2Cl)n1.

What is the InChIKey of 6-[6-chloro-2-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is OXOYYKBAAOZRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF4N6O/c26-19-10-17-20(11-16(19)22-18(25(28,29)30)4-5-21(31)33-22)32-24(34-23(17)36-6-2-1-3-7-36)37-9-8-35-13-15(12-27)14-35/h4-5,10-11,15H,1-3,6-9,12-14H2,(H2,31,33).

What are the key properties of 6-[6-chloro-2-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine?

6-[6-chloro-2-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 538.98 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-chloro-2-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 148851754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).