2,6-difluoro-3-[3-methyl-5-(2,2,6,6-tetramethylmorpholin-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol

C21H22F5N5O2 — CID 163233945

IUPAC2,6-difluoro-3-[3-methyl-5-(2,2,6,6-tetramethylmorpholin-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol
SMILESCc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CC(C)(C)OC(C)(C)C3)nc12
InChIInChI=1S/C21H22F5N5O2/c1-10-16-13(7-27-18(28-16)30-8-19(2,3)33-20(4,5)9-30)31(29-10)12-6-11(21(24,25)26)14(22)17(32)15(12)23/h6-7,32H,8-9H2,1-5H3
InChIKeyFKJILSYMZQCHME-UHFFFAOYSA-N
MW471.43 g/mol
LogP4.52
Rot. Bonds2

About 2,6-difluoro-3-[3-methyl-5-(2,2,6,6-tetramethylmorpholin-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol

2,6-difluoro-3-[3-methyl-5-(2,2,6,6-tetramethylmorpholin-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 163233945) has the molecular formula C21H22F5N5O2 and a molecular weight of 471.43 g/mol. Its IUPAC name is 2,6-difluoro-3-[3-methyl-5-(2,2,6,6-tetramethylmorpholin-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2,6-difluoro-3-[3-methyl-5-(2,2,6,6-tetramethylmorpholin-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID163233945
Molecular FormulaC21H22F5N5O2
Molecular Weight471.43 g/mol
Exact Mass471.17
IUPAC Name2,6-difluoro-3-[3-methyl-5-(2,2,6,6-tetramethylmorpholin-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol
SMILESCc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CC(C)(C)OC(C)(C)C3)nc12
InChIInChI=1S/C21H22F5N5O2/c1-10-16-13(7-27-18(28-16)30-8-19(2,3)33-20(4,5)9-30)31(29-10)12-6-11(21(24,25)26)14(22)17(32)15(12)23/h6-7,32H,8-9H2,1-5H3
InChIKeyFKJILSYMZQCHME-UHFFFAOYSA-N
XLogP4.52
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,6-difluoro-3-[3-methyl-5-(2,2,6,6-tetramethylmorpholin-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol with MolForge

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Related Compounds

3-(10-Morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenol
CID 56834968
3-[[2-(Methylamino)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridin-6-yl]amino]phenol
CID 71447959
2-Fluoro-5-(5-(2-methyl-4-(methylsulfonyl)piperazin-1-yl)-2H-pyrazolo[3,4-c]pyridine-2-yl)-3-(trifluoromethyl)phenol
CID 163233830
2-Fluoro-3-(5-(4-(methylsulfony])piperazin-1-yl)-2H-pyrazolo[3,4-c]pyridine-2-yl)-6-(trifluoromethyl)phenol
CID 163233831
3-(5-(Ethyl(tetrahydro-2H-pyran-4-yl)amino)-3-methyl-1H-pyrazolo[3,4-c]65yridine-1-yl)-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163233833
2,6-Difluoro-3-(5-(4-methoxypiperidin-1-yl)-3-methyl-1H-pyrazolo[3,4-c]64yridine-1-yl)-5-(trifluoromethyl)phenol
CID 163233839
(S)-2-Fluoro-5-(5-(3-methylmorpholino)-1H-pyrazolo[3,4-c]pyridin-1-yl)-3-(trifluoromethyl)phenol
CID 163233856
2,6-Difluoro-3-(4-fluoro-3-methyl-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-pyrazolo[3,4-c]pyridin-1-yl)-5-(trifluoromethyl)phenol
CID 163233864
3-(5-(4-(Cyclopropylmethoxy)piperidin-1-yl)-3-methyl-1H-pyrazolo[3,4-c]65yridine-1-yl)-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163233871
5-(5-(3,3-Dimethylmorpholino)-1H-pyrazolo[3,4-c]pyridine-1-yl)-2-fluoro-3-(trifluoromethyl)phenol
CID 163233876
2-Fluoro-5-(5-(4-(methylsulfonyl)piperazin-1-yl)-1H-pyrazolo[4,3-d]pyrimidin-1-yl)-3-(trifluoromethyl)phenol
CID 163233885
2,6-Difluoro-3-(3-methyl-5-(pentyloxy)-1H-pyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol
CID 163233953

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[3-methyl-5-(2,2,6,6-tetramethylmorpholin-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2,6-difluoro-3-[3-methyl-5-(2,2,6,6-tetramethylmorpholin-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol (CID 163233945) is 2,6-difluoro-3-[3-methyl-5-(2,2,6,6-tetramethylmorpholin-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2,6-difluoro-3-[3-methyl-5-(2,2,6,6-tetramethylmorpholin-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2,6-difluoro-3-[3-methyl-5-(2,2,6,6-tetramethylmorpholin-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol is Cc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CC(C)(C)OC(C)(C)C3)nc12.
What is the InChIKey of 2,6-difluoro-3-[3-methyl-5-(2,2,6,6-tetramethylmorpholin-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is FKJILSYMZQCHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5N5O2/c1-10-16-13(7-27-18(28-16)30-8-19(2,3)33-20(4,5)9-30)31(29-10)12-6-11(21(24,25)26)14(22)17(32)15(12)23/h6-7,32H,8-9H2,1-5H3.
What are the key properties of 2,6-difluoro-3-[3-methyl-5-(2,2,6,6-tetramethylmorpholin-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol?
2,6-difluoro-3-[3-methyl-5-(2,2,6,6-tetramethylmorpholin-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 471.43 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[3-methyl-5-(2,2,6,6-tetramethylmorpholin-4-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163233945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).