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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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).