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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[6-chloro-2-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
SMILESNc1ccc(C(F)(F)F)c(-c2cc3nc(OCCN4CC(CF)C4)nc(N4CCCCC4)c3cc2Cl)n1
InChIInChI=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)
InChIKeyOXOYYKBAAOZRCQ-UHFFFAOYSA-N
MW538.98 g/mol
LogP5.22
Rot. Bonds7

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 Name6-[6-chloro-2-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID148851754
Molecular FormulaC25H27ClF4N6O
Molecular Weight538.98 g/mol
Exact Mass538.19
IUPAC Name6-[6-chloro-2-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
SMILESNc1ccc(C(F)(F)F)c(-c2cc3nc(OCCN4CC(CF)C4)nc(N4CCCCC4)c3cc2Cl)n1
InChIInChI=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)
InChIKeyOXOYYKBAAOZRCQ-UHFFFAOYSA-N
XLogP5.22
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.98
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).

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