1-[1-[5-chloro-2-ethoxy-4-fluoro-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C20H22ClF3N6O — CID 71509959

IUPAC1-[1-[5-chloro-2-ethoxy-4-fluoro-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(C)C1
InChIInChI=1S/C20H22ClF3N6O/c1-4-31-17-11(5-12(21)15(22)13(17)10-6-29(3)7-10)9(2)30-20-14(16(28-30)18(23)24)19(25)26-8-27-20/h5,8-10,18H,4,6-7H2,1-3H3,(H2,25,26,27)
InChIKeyFSOPVIXIALYKMT-UHFFFAOYSA-N
MW454.88 g/mol
LogP4.18
Rot. Bonds6

About 1-[1-[5-chloro-2-ethoxy-4-fluoro-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[1-[5-chloro-2-ethoxy-4-fluoro-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 71509959) has the molecular formula C20H22ClF3N6O and a molecular weight of 454.88 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-ethoxy-4-fluoro-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-[5-chloro-2-ethoxy-4-fluoro-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID71509959
Molecular FormulaC20H22ClF3N6O
Molecular Weight454.88 g/mol
Exact Mass454.15
IUPAC Name1-[1-[5-chloro-2-ethoxy-4-fluoro-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(C)C1
InChIInChI=1S/C20H22ClF3N6O/c1-4-31-17-11(5-12(21)15(22)13(17)10-6-29(3)7-10)9(2)30-20-14(16(28-30)18(23)24)19(25)26-8-27-20/h5,8-10,18H,4,6-7H2,1-3H3,(H2,25,26,27)
InChIKeyFSOPVIXIALYKMT-UHFFFAOYSA-N
XLogP4.18
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[1-[5-chloro-2-ethoxy-4-fluoro-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-ethoxy-4-fluoro-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-[5-chloro-2-ethoxy-4-fluoro-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 71509959) is 1-[1-[5-chloro-2-ethoxy-4-fluoro-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-[5-chloro-2-ethoxy-4-fluoro-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-[5-chloro-2-ethoxy-4-fluoro-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine is CCOc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(C)C1.
What is the InChIKey of 1-[1-[5-chloro-2-ethoxy-4-fluoro-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FSOPVIXIALYKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N6O/c1-4-31-17-11(5-12(21)15(22)13(17)10-6-29(3)7-10)9(2)30-20-14(16(28-30)18(23)24)19(25)26-8-27-20/h5,8-10,18H,4,6-7H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[1-[5-chloro-2-ethoxy-4-fluoro-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-[5-chloro-2-ethoxy-4-fluoro-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 454.88 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-chloro-2-ethoxy-4-fluoro-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 71509959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).