2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine

C17H11Cl2F3N6 — CID 166094820

IUPAC2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(Cl)nc3cnc(Cl)nc32)cc1
InChIInChI=1S/C17H11Cl2F3N6/c1-27-8-12(17(20,21)22)25-13(27)10-4-2-9(3-5-10)7-28-14-11(24-16(28)19)6-23-15(18)26-14/h2-6,8H,7H2,1H3
InChIKeyCAGMCDPKQZLONM-UHFFFAOYSA-N
MW427.22 g/mol
LogP4.60
Rot. Bonds3

About 2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine

2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine (PubChem CID 166094820) has the molecular formula C17H11Cl2F3N6 and a molecular weight of 427.22 g/mol. Its IUPAC name is 2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine.

Molecular Properties

Compound Name2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
PubChem CID166094820
Molecular FormulaC17H11Cl2F3N6
Molecular Weight427.22 g/mol
Exact Mass426.04
IUPAC Name2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(Cl)nc3cnc(Cl)nc32)cc1
InChIInChI=1S/C17H11Cl2F3N6/c1-27-8-12(17(20,21)22)25-13(27)10-4-2-9(3-5-10)7-28-14-11(24-16(28)19)6-23-15(18)26-14/h2-6,8H,7H2,1H3
InChIKeyCAGMCDPKQZLONM-UHFFFAOYSA-N
XLogP4.60
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.22
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-methyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-amine
CID 175531945
2-chloro-5-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidine
CID 172585932
2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-N-(1,2,2-trifluoroethyl)purin-8-amine
CID 175510619
2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-(trifluoromethyl)pyrimidine
CID 172585539
2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7,8-dihydropurine
CID 162572422
2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine
CID 170707534
4-[2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-1,2-thiazole
CID 172586515
2-chloro-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 165401012
2-chloro-5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]pyridine
CID 71319129
2-methyl-5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]pyridine
CID 176669250
6-chloro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
CID 166107122
2,5-dichloro-4-methyl-6-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidine
CID 172585766

Frequently Asked Questions

What is the IUPAC name of 2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
The IUPAC name of 2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine (CID 166094820) is 2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine.
What is the SMILES notation for 2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
The canonical SMILES for 2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(Cl)nc3cnc(Cl)nc32)cc1.
What is the InChIKey of 2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
The InChIKey is CAGMCDPKQZLONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N6/c1-27-8-12(17(20,21)22)25-13(27)10-4-2-9(3-5-10)7-28-14-11(24-16(28)19)6-23-15(18)26-14/h2-6,8H,7H2,1H3.
What are the key properties of 2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine has a molecular weight of 427.22 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine is sourced from PubChem (CID 166094820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).