8-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purine

C21H12F9N5O — CID 90459267

IUPAC8-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purine
SMILESCOc1cc(C(F)(F)F)ccc1-c1nc2c(C(F)(F)F)nc(-c3ccc(C(F)(F)F)nc3)nc2n1C
InChIInChI=1S/C21H12F9N5O/c1-35-17(11-5-4-10(19(22,23)24)7-12(11)36-2)32-14-15(21(28,29)30)33-16(34-18(14)35)9-3-6-13(31-8-9)20(25,26)27/h3-8H,1-2H3
InChIKeyYYDAIUFSIOYORZ-UHFFFAOYSA-N
MW521.34 g/mol
LogP6.16
Rot. Bonds3

About 8-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purine

8-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purine (PubChem CID 90459267) has the molecular formula C21H12F9N5O and a molecular weight of 521.34 g/mol. Its IUPAC name is 8-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purine.

Molecular Properties

Compound Name8-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purine
PubChem CID90459267
Molecular FormulaC21H12F9N5O
Molecular Weight521.34 g/mol
Exact Mass521.09
IUPAC Name8-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purine
SMILESCOc1cc(C(F)(F)F)ccc1-c1nc2c(C(F)(F)F)nc(-c3ccc(C(F)(F)F)nc3)nc2n1C
InChIInChI=1S/C21H12F9N5O/c1-35-17(11-5-4-10(19(22,23)24)7-12(11)36-2)32-14-15(21(28,29)30)33-16(34-18(14)35)9-3-6-13(31-8-9)20(25,26)27/h3-8H,1-2H3
InChIKeyYYDAIUFSIOYORZ-UHFFFAOYSA-N
XLogP6.16
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.34
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-amine
CID 90458008
tert-butyl N-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-yl]carbamate
CID 123234683
5-[2-methyl-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyridine
CID 144704292
8-[2-ethyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine
CID 123375989
(6E,9R)-2-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-1H-imidazo[4,5-c]azocine
CID 144715341
8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine;propan-2-imine
CID 144715312
6-[2-methoxy-4-(trifluoromethyl)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-sulfonamide
CID 167941643
2-chloro-5-methoxy-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-1-ium
CID 123245448
3-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine
CID 46317325
5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-methylimidazo[1,2-d][1,2,4]triazin-8-amine
CID 177182499
3-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-4-methylbenzenesulfonamide
CID 167783043
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 66857694

Frequently Asked Questions

What is the IUPAC name of 8-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purine?
The IUPAC name of 8-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purine (CID 90459267) is 8-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purine.
What is the SMILES notation for 8-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purine?
The canonical SMILES for 8-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purine is COc1cc(C(F)(F)F)ccc1-c1nc2c(C(F)(F)F)nc(-c3ccc(C(F)(F)F)nc3)nc2n1C.
What is the InChIKey of 8-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purine?
The InChIKey is YYDAIUFSIOYORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F9N5O/c1-35-17(11-5-4-10(19(22,23)24)7-12(11)36-2)32-14-15(21(28,29)30)33-16(34-18(14)35)9-3-6-13(31-8-9)20(25,26)27/h3-8H,1-2H3.
What are the key properties of 8-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purine?
8-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purine has a molecular weight of 521.34 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purine is sourced from PubChem (CID 90459267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).