2-chloro-7-methyl-9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine

C18H15ClF3N7 — CID 165135217

IUPAC2-chloro-7-methyl-9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine
SMILES[H]/N=c1\n(C)c2cnc(Cl)nc2n1Cc1ccc(-n2nc(C)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H15ClF3N7/c1-10-7-14(18(20,21)22)29(26-10)12-5-3-11(4-6-12)9-28-15-13(27(2)17(28)23)8-24-16(19)25-15/h3-8,23H,9H2,1-2H3/b23-17+
InChIKeyREMNVXPQZIDYLW-HAVVHWLPSA-N
MW421.81 g/mol
LogP3.46
Rot. Bonds3

About 2-chloro-7-methyl-9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine

2-chloro-7-methyl-9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine (PubChem CID 165135217) has the molecular formula C18H15ClF3N7 and a molecular weight of 421.81 g/mol. Its IUPAC name is 2-chloro-7-methyl-9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine.

Molecular Properties

Compound Name2-chloro-7-methyl-9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine
PubChem CID165135217
Molecular FormulaC18H15ClF3N7
Molecular Weight421.81 g/mol
Exact Mass421.10
IUPAC Name2-chloro-7-methyl-9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine
SMILES[H]/N=c1\n(C)c2cnc(Cl)nc2n1Cc1ccc(-n2nc(C)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H15ClF3N7/c1-10-7-14(18(20,21)22)29(26-10)12-5-3-11(4-6-12)9-28-15-13(27(2)17(28)23)8-24-16(19)25-15/h3-8,23H,9H2,1-2H3/b23-17+
InChIKeyREMNVXPQZIDYLW-HAVVHWLPSA-N
XLogP3.46
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.81
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-methyl-2-(4-methyl-2-propan-2-ylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
CID 165135221
7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine
CID 165135043
7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine
CID 170931850
9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-7-(2,2,2-trifluoroethyl)purin-8-imine
CID 165135272
2-[2-(2,2-dimethylpropoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
CID 170932002
1,2,2-trifluoro-2-[2-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]phenyl]ethanol
CID 175510665
9-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine
CID 165135363
2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
CID 165135229
4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]benzaldehyde
CID 18449041
5-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]-6-methoxypyridine-2-carbonitrile
CID 170931996
2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
CID 170931805
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-(2,2-difluoroethyl)-9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine
CID 165135115

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine?
The IUPAC name of 2-chloro-7-methyl-9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine (CID 165135217) is 2-chloro-7-methyl-9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine.
What is the SMILES notation for 2-chloro-7-methyl-9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine?
The canonical SMILES for 2-chloro-7-methyl-9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine is [H]/N=c1\n(C)c2cnc(Cl)nc2n1Cc1ccc(-n2nc(C)cc2C(F)(F)F)cc1.
What is the InChIKey of 2-chloro-7-methyl-9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine?
The InChIKey is REMNVXPQZIDYLW-HAVVHWLPSA-N. The full InChI is InChI=1S/C18H15ClF3N7/c1-10-7-14(18(20,21)22)29(26-10)12-5-3-11(4-6-12)9-28-15-13(27(2)17(28)23)8-24-16(19)25-15/h3-8,23H,9H2,1-2H3/b23-17+.
What are the key properties of 2-chloro-7-methyl-9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine?
2-chloro-7-methyl-9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine has a molecular weight of 421.81 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine is sourced from PubChem (CID 165135217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).