2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7,8-dihydropurine

C17H14ClF3N6 — CID 162572422

IUPAC2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7,8-dihydropurine
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(CN2CNc3cnc(Cl)nc32)cc1
InChIInChI=1S/C17H14ClF3N6/c1-26-8-13(17(19,20)21)24-14(26)11-4-2-10(3-5-11)7-27-9-23-12-6-22-16(18)25-15(12)27/h2-6,8,23H,7,9H2,1H3
InChIKeyUDVRZKQSHVUJJK-UHFFFAOYSA-N
MW394.79 g/mol
LogP3.94
Rot. Bonds3

About 2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7,8-dihydropurine

2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7,8-dihydropurine (PubChem CID 162572422) has the molecular formula C17H14ClF3N6 and a molecular weight of 394.79 g/mol. Its IUPAC name is 2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7,8-dihydropurine.

Molecular Properties

Compound Name2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7,8-dihydropurine
PubChem CID162572422
Molecular FormulaC17H14ClF3N6
Molecular Weight394.79 g/mol
Exact Mass394.09
IUPAC Name2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7,8-dihydropurine
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(CN2CNc3cnc(Cl)nc32)cc1
InChIInChI=1S/C17H14ClF3N6/c1-26-8-13(17(19,20)21)24-14(26)11-4-2-10(3-5-11)7-27-9-23-12-6-22-16(18)25-15(12)27/h2-6,8,23H,7,9H2,1H3
InChIKeyUDVRZKQSHVUJJK-UHFFFAOYSA-N
XLogP3.94
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.79
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine
CID 170707534
2-chloro-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 165401012
2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-(trifluoromethyl)pyrimidine
CID 172585539
2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
CID 166094820
2-chloro-5-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidine
CID 172585932
2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 170095250
2-chloro-5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]pyridine
CID 71319129
4-[2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-1,2-thiazole
CID 172586515
2,5-dichloro-4-methyl-6-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidine
CID 172585766
2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidine;ethane
CID 177004677
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-methyl-5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]pyridine
CID 176669250

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7,8-dihydropurine?
The IUPAC name of 2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7,8-dihydropurine (CID 162572422) is 2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7,8-dihydropurine.
What is the SMILES notation for 2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7,8-dihydropurine?
The canonical SMILES for 2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7,8-dihydropurine is Cn1cc(C(F)(F)F)nc1-c1ccc(CN2CNc3cnc(Cl)nc32)cc1.
What is the InChIKey of 2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7,8-dihydropurine?
The InChIKey is UDVRZKQSHVUJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N6/c1-26-8-13(17(19,20)21)24-14(26)11-4-2-10(3-5-11)7-27-9-23-12-6-22-16(18)25-15(12)27/h2-6,8,23H,7,9H2,1H3.
What are the key properties of 2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7,8-dihydropurine?
2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7,8-dihydropurine has a molecular weight of 394.79 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7,8-dihydropurine is sourced from PubChem (CID 162572422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).