8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine

C29H27F3N8O — CID 149286296

IUPAC8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2nc(C3CCC3)n(Cc3ccc(-n4nc(C(F)(F)F)cc4C)cc3)c2n1
InChIInChI=1S/C29H27F3N8O/c1-16-12-22(29(30,31)32)38-40(16)20-10-6-17(7-11-20)14-39-26(19-4-3-5-19)36-21-13-33-25(37-27(21)39)23-24(18-8-9-18)34-15-35-28(23)41-2/h6-7,10-13,15,18-19H,3-5,8-9,14H2,1-2H3
InChIKeyXTYNRIBNOJZXHU-UHFFFAOYSA-N
MW560.58 g/mol
LogP6.00
Rot. Bonds7

About 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine

8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine (PubChem CID 149286296) has the molecular formula C29H27F3N8O and a molecular weight of 560.58 g/mol. Its IUPAC name is 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine.

Molecular Properties

Compound Name8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine
PubChem CID149286296
Molecular FormulaC29H27F3N8O
Molecular Weight560.58 g/mol
Exact Mass560.23
IUPAC Name8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2nc(C3CCC3)n(Cc3ccc(-n4nc(C(F)(F)F)cc4C)cc3)c2n1
InChIInChI=1S/C29H27F3N8O/c1-16-12-22(29(30,31)32)38-40(16)20-10-6-17(7-11-20)14-39-26(19-4-3-5-19)36-21-13-33-25(37-27(21)39)23-24(18-8-9-18)34-15-35-28(23)41-2/h6-7,10-13,15,18-19H,3-5,8-9,14H2,1-2H3
InChIKeyXTYNRIBNOJZXHU-UHFFFAOYSA-N
XLogP6.00
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)benzyl)-7-(2,2,2-trifluoroethyl)-7,9-dihydro-8H-purin-8-imine
CID 165135384
3-(1-Cyclopropylpropyl)-2-ethyl-7-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridine
CID 44330088
3-(1-Cyclobutylethyl)-2-ethyl-7-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridine
CID 44330118
7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-(pyridin-4-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 44413420
3-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-7-(pyridin-3-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 18406910
7-(2-Fluorophenyl)-2-(2-methyl-2H-[1,2,4]triazol-3-ylmethoxy)-3-(pyridin-2-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 18406914
2-[2-(2-Methoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
CID 118525854
2-(2-Fluorophenyl)-5-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]imidazo[4,5-c]pyridine
CID 145971048
2-(2-Fluorophenyl)-5-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]imidazo[4,5-c]pyridine
CID 145987277
2-cyclopropyl-6-[5-(2-fluorophenyl)-7-methylimidazo[5,1-f][1,2,4]triazin-4-yl]-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 91799499

Frequently Asked Questions

What is the IUPAC name of 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine?
The IUPAC name of 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine (CID 149286296) is 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine.
What is the SMILES notation for 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine?
The canonical SMILES for 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine is COc1ncnc(C2CC2)c1-c1ncc2nc(C3CCC3)n(Cc3ccc(-n4nc(C(F)(F)F)cc4C)cc3)c2n1.
What is the InChIKey of 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine?
The InChIKey is XTYNRIBNOJZXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O/c1-16-12-22(29(30,31)32)38-40(16)20-10-6-17(7-11-20)14-39-26(19-4-3-5-19)36-21-13-33-25(37-27(21)39)23-24(18-8-9-18)34-15-35-28(23)41-2/h6-7,10-13,15,18-19H,3-5,8-9,14H2,1-2H3.
What are the key properties of 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine?
8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine has a molecular weight of 560.58 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine is sourced from PubChem (CID 149286296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).