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

C20H20ClF3N6O — CID 156716417

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

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Related Compounds

(3R,4S)-4-[[4-(3-morpholin-4-ylazetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]oxolan-3-ol
CID 156688642
4-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide
CID 156716422
1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
CID 156716455
3-[[[4-[3-(4-hydroxy-4-methylpiperidin-1-yl)azetidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]cyclobutan-1-one
CID 163438885
3-[[4-(4-methylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]cyclobutan-1-ol
CID 156716452
2-[1-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol
CID 156688644
4-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine
CID 8009259
4-[4-(1-aminocyclopropyl)piperidin-1-yl]-N-(1-methylsulfonylazetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 156716457
1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol
CID 156688623
tert-butyl (2S,4S)-4-[[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate
CID 156688621
1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine
CID 8540644
1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 41106071

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).