9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one

C24H16F6N6O2 — CID 129140154

IUPAC9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4OC(F)(F)F)nc32)cc1
InChIInChI=1S/C24H16F6N6O2/c1-35-12-18(23(25,26)27)33-20(35)14-8-6-13(7-9-14)11-36-21-16(32-22(36)37)10-31-19(34-21)15-4-2-3-5-17(15)38-24(28,29)30/h2-10,12H,11H2,1H3,(H,32,37)
InChIKeyYEYAKDLQTMDPKJ-UHFFFAOYSA-N
MW534.42 g/mol
LogP5.15
Rot. Bonds5

About 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one

9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one (PubChem CID 129140154) has the molecular formula C24H16F6N6O2 and a molecular weight of 534.42 g/mol. Its IUPAC name is 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one
PubChem CID129140154
Molecular FormulaC24H16F6N6O2
Molecular Weight534.42 g/mol
Exact Mass534.12
IUPAC Name9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4OC(F)(F)F)nc32)cc1
InChIInChI=1S/C24H16F6N6O2/c1-35-12-18(23(25,26)27)33-20(35)14-8-6-13(7-9-14)11-36-21-16(32-22(36)37)10-31-19(34-21)15-4-2-3-5-17(15)38-24(28,29)30/h2-10,12H,11H2,1H3,(H,32,37)
InChIKeyYEYAKDLQTMDPKJ-UHFFFAOYSA-N
XLogP5.15
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.42
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
hTrkA-IN-2
CID 146672948
N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
CID 162396657
9-[(2-methoxyphenyl)methyl]-N-methyl-2-propylpurin-6-amine
CID 9818203
9-[(2-methoxyphenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine
CID 10065640
5-[(2-Methoxyphenyl)methyl]-2-phenyl-imidazo[4,5-c]pyridine
CID 10403427
9-[(2-methoxyphenyl)methyl]-N,2-dimethylpurin-6-amine
CID 10881731
12-Benzyl-4-(2-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 11047311
(5-(2,6-Difluoro-4-methylphenyl)-2-(2-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-6-yl)methanamine
CID 11552953
(2-(2-Methoxyphenyl)-7-methyl-5-phenylimidazo[1,2-a]pyrimidin-6-yl)methanamine
CID 11638762
(5-(3-Fluorophenyl)-2-(2-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-6-yl)methanamine
CID 11639131
(5-(3-Fluoro-4-methylphenyl)-2-(2-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-6-yl)methanamine
CID 11696495

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one?
The IUPAC name of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one (CID 129140154) is 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one.
What is the SMILES notation for 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one?
The canonical SMILES for 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4OC(F)(F)F)nc32)cc1.
What is the InChIKey of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one?
The InChIKey is YEYAKDLQTMDPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N6O2/c1-35-12-18(23(25,26)27)33-20(35)14-8-6-13(7-9-14)11-36-21-16(32-22(36)37)10-31-19(34-21)15-4-2-3-5-17(15)38-24(28,29)30/h2-10,12H,11H2,1H3,(H,32,37).
What are the key properties of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one?
9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one has a molecular weight of 534.42 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one is sourced from PubChem (CID 129140154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).