6-(4-methoxy-6-methylpyrimidin-5-yl)-1-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine

C23H19F3N8O2 — CID 150057603

IUPAC6-(4-methoxy-6-methylpyrimidin-5-yl)-1-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc(C)c1-c1ncc2cnn(Cc3ccc(-n4nc(C(F)(F)F)cc4OC)cc3)c2n1
InChIInChI=1S/C23H19F3N8O2/c1-13-19(22(36-3)29-12-28-13)20-27-9-15-10-30-33(21(15)31-20)11-14-4-6-16(7-5-14)34-18(35-2)8-17(32-34)23(24,25)26/h4-10,12H,11H2,1-3H3
InChIKeyDMPXTEYDXFJIBZ-UHFFFAOYSA-N
MW496.45 g/mol
LogP3.86
Rot. Bonds6

About 6-(4-methoxy-6-methylpyrimidin-5-yl)-1-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine

6-(4-methoxy-6-methylpyrimidin-5-yl)-1-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 150057603) has the molecular formula C23H19F3N8O2 and a molecular weight of 496.45 g/mol. Its IUPAC name is 6-(4-methoxy-6-methylpyrimidin-5-yl)-1-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(4-methoxy-6-methylpyrimidin-5-yl)-1-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
PubChem CID150057603
Molecular FormulaC23H19F3N8O2
Molecular Weight496.45 g/mol
Exact Mass496.16
IUPAC Name6-(4-methoxy-6-methylpyrimidin-5-yl)-1-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc(C)c1-c1ncc2cnn(Cc3ccc(-n4nc(C(F)(F)F)cc4OC)cc3)c2n1
InChIInChI=1S/C23H19F3N8O2/c1-13-19(22(36-3)29-12-28-13)20-27-9-15-10-30-33(21(15)31-20)11-14-4-6-16(7-5-14)34-18(35-2)8-17(32-34)23(24,25)26/h4-10,12H,11H2,1-3H3
InChIKeyDMPXTEYDXFJIBZ-UHFFFAOYSA-N
XLogP3.86
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

Ksq-4279
CID 150782011
7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-(pyridin-3-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 18406917
2-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine
CID 5329459
Pyrazolo[1,5-a]-1,3,5-triazine, 13-12
CID 42618218
4-[(1E)-(2-{1-[3-(trifluoromethoxy)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}hydrazin-1-ylidene)methyl]pyridine
CID 91895683
(1E)-1-[(2-fluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895689
(1E)-1-[(3-fluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895690
(1E)-1-[(4-fluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895691
(1E)-1-[(3,4-difluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895692
2-methoxy-6-{4-[(2E)-2-(pyridin-4-ylmethylidene)hydrazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyridine
CID 90829409
4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]pyridine
CID 91038379
(2E)-1-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-[(4-methoxyphenyl)methylidene]hydrazine
CID 91399119

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxy-6-methylpyrimidin-5-yl)-1-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(4-methoxy-6-methylpyrimidin-5-yl)-1-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 150057603) is 6-(4-methoxy-6-methylpyrimidin-5-yl)-1-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(4-methoxy-6-methylpyrimidin-5-yl)-1-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(4-methoxy-6-methylpyrimidin-5-yl)-1-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is COc1ncnc(C)c1-c1ncc2cnn(Cc3ccc(-n4nc(C(F)(F)F)cc4OC)cc3)c2n1.
What is the InChIKey of 6-(4-methoxy-6-methylpyrimidin-5-yl)-1-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is DMPXTEYDXFJIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N8O2/c1-13-19(22(36-3)29-12-28-13)20-27-9-15-10-30-33(21(15)31-20)11-14-4-6-16(7-5-14)34-18(35-2)8-17(32-34)23(24,25)26/h4-10,12H,11H2,1-3H3.
What are the key properties of 6-(4-methoxy-6-methylpyrimidin-5-yl)-1-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
6-(4-methoxy-6-methylpyrimidin-5-yl)-1-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 496.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxy-6-methylpyrimidin-5-yl)-1-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 150057603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).