Skip to content

(3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine

C20H20ClF3N6O — CID 156716417

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

IUPAC(3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1C1CN(c2nc(Cl)nc3c2cnn3-c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H20ClF3N6O/c1-12-11-31-6-5-29(12)15-9-28(10-15)17-16-8-25-30(18(16)27-19(21)26-17)14-4-2-3-13(7-14)20(22,23)24/h2-4,7-8,12,15H,5-6,9-11H2,1H3/t12-/m0/s1
InChIKeyOWVADORWDVELJC-LBPRGKRZSA-N
MW452.87 g/mol
LogP3.40
Rot. Bonds3

About (3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine

(3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine (PubChem CID 156716417) has the molecular formula C20H20ClF3N6O and a molecular weight of 452.87 g/mol. Its IUPAC name is (3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine
PubChem CID156716417
Molecular FormulaC20H20ClF3N6O
Molecular Weight452.87 g/mol
Exact Mass452.13
IUPAC Name(3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1C1CN(c2nc(Cl)nc3c2cnn3-c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H20ClF3N6O/c1-12-11-31-6-5-29(12)15-9-28(10-15)17-16-8-25-30(18(16)27-19(21)26-17)14-4-2-3-13(7-14)20(22,23)24/h2-4,7-8,12,15H,5-6,9-11H2,1H3/t12-/m0/s1
InChIKeyOWVADORWDVELJC-LBPRGKRZSA-N
XLogP3.40
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine 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 (3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine (CID 156716417) is (3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine is C[C@H]1COCCN1C1CN(c2nc(Cl)nc3c2cnn3-c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine?
The InChIKey is OWVADORWDVELJC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20ClF3N6O/c1-12-11-31-6-5-29(12)15-9-28(10-15)17-16-8-25-30(18(16)27-19(21)26-17)14-4-2-3-13(7-14)20(22,23)24/h2-4,7-8,12,15H,5-6,9-11H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine?
(3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine has a molecular weight of 452.87 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine is sourced from PubChem (CID 156716417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.