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

C26H23F3N8O — CID 150847844

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-methyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2nc(C)n(Cc3ccc(-n4nc(C(F)(F)F)cc4C)cc3)c2n1
InChIInChI=1S/C26H23F3N8O/c1-14-10-20(26(27,28)29)35-37(14)18-8-4-16(5-9-18)12-36-15(2)33-19-11-30-23(34-24(19)36)21-22(17-6-7-17)31-13-32-25(21)38-3/h4-5,8-11,13,17H,6-7,12H2,1-3H3
InChIKeyKPJVZGDUCSHZQM-UHFFFAOYSA-N
MW520.52 g/mol
LogP5.04
Rot. Bonds6

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

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-methyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine (PubChem CID 150847844) has the molecular formula C26H23F3N8O and a molecular weight of 520.52 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-methyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-methyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine
PubChem CID150847844
Molecular FormulaC26H23F3N8O
Molecular Weight520.52 g/mol
Exact Mass520.19
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-methyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2nc(C)n(Cc3ccc(-n4nc(C(F)(F)F)cc4C)cc3)c2n1
InChIInChI=1S/C26H23F3N8O/c1-14-10-20(26(27,28)29)35-37(14)18-8-4-16(5-9-18)12-36-15(2)33-19-11-30-23(34-24(19)36)21-22(17-6-7-17)31-13-32-25(21)38-3/h4-5,8-11,13,17H,6-7,12H2,1-3H3
InChIKeyKPJVZGDUCSHZQM-UHFFFAOYSA-N
XLogP5.04
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.52
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

E-2212
CID 46854987
Ksq-4279
CID 150782011
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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
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
(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 49872384
(8R)-8-(4-fluorophenyl)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 57609154
(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 57609159
2-(4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,6-dimethylimidazo[4,5-c]pyridin-4-amine
CID 66678794

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-methyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-methyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine (CID 150847844) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-methyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-methyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-methyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine is COc1ncnc(C2CC2)c1-c1ncc2nc(C)n(Cc3ccc(-n4nc(C(F)(F)F)cc4C)cc3)c2n1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-methyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine?
The InChIKey is KPJVZGDUCSHZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N8O/c1-14-10-20(26(27,28)29)35-37(14)18-8-4-16(5-9-18)12-36-15(2)33-19-11-30-23(34-24(19)36)21-22(17-6-7-17)31-13-32-25(21)38-3/h4-5,8-11,13,17H,6-7,12H2,1-3H3.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-methyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-methyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine has a molecular weight of 520.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-methyl-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine is sourced from PubChem (CID 150847844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).