9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-2-(5-fluoro-2-prop-1-en-2-ylphenyl)-6,7-dimethylpurin-8-imine

C27H25ClFN7 — CID 165135135

IUPAC9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-2-(5-fluoro-2-prop-1-en-2-ylphenyl)-6,7-dimethylpurin-8-imine
SMILES[H]/N=c1\n(C)c2c(C)nc(-c3cc(F)ccc3C(=C)C)nc2n1Cc1ccc(-c2nc(Cl)cn2C)cc1
InChIInChI=1S/C27H25ClFN7/c1-15(2)20-11-10-19(29)12-21(20)24-31-16(3)23-26(33-24)36(27(30)35(23)5)13-17-6-8-18(9-7-17)25-32-22(28)14-34(25)4/h6-12,14,30H,1,13H2,2-5H3/b30-27+
InChIKeyXPTYZHRWEYXCLA-KDJFERLWSA-N
MW502.00 g/mol
LogP5.50
Rot. Bonds5

About 9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-2-(5-fluoro-2-prop-1-en-2-ylphenyl)-6,7-dimethylpurin-8-imine

9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-2-(5-fluoro-2-prop-1-en-2-ylphenyl)-6,7-dimethylpurin-8-imine (PubChem CID 165135135) has the molecular formula C27H25ClFN7 and a molecular weight of 502.00 g/mol. Its IUPAC name is 9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-2-(5-fluoro-2-prop-1-en-2-ylphenyl)-6,7-dimethylpurin-8-imine.

Molecular Properties

Compound Name9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-2-(5-fluoro-2-prop-1-en-2-ylphenyl)-6,7-dimethylpurin-8-imine
PubChem CID165135135
Molecular FormulaC27H25ClFN7
Molecular Weight502.00 g/mol
Exact Mass501.18
IUPAC Name9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-2-(5-fluoro-2-prop-1-en-2-ylphenyl)-6,7-dimethylpurin-8-imine
SMILES[H]/N=c1\n(C)c2c(C)nc(-c3cc(F)ccc3C(=C)C)nc2n1Cc1ccc(-c2nc(Cl)cn2C)cc1
InChIInChI=1S/C27H25ClFN7/c1-15(2)20-11-10-19(29)12-21(20)24-31-16(3)23-26(33-24)36(27(30)35(23)5)13-17-6-8-18(9-7-17)25-32-22(28)14-34(25)4/h6-12,14,30H,1,13H2,2-5H3/b30-27+
InChIKeyXPTYZHRWEYXCLA-KDJFERLWSA-N
XLogP5.50
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.00
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-fluoro-2-prop-1-en-2-ylphenyl)-6,7-dimethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
CID 165135151
2-chloro-9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-7-methyl-6-prop-1-ynylpurin-8-imine
CID 165135056
8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purine-6-carboxamide
CID 165135183
6-cyclopropyl-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-imine
CID 165135368
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-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine
CID 170931850
2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
CID 165135229
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
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
9-[1-[4-(4-chloro-1-methylimidazol-2-yl)phenyl]ethyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine
CID 165135049
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-fluorophenyl)-1-methylimidazol-4-ol
CID 106952412

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-2-(5-fluoro-2-prop-1-en-2-ylphenyl)-6,7-dimethylpurin-8-imine?
The IUPAC name of 9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-2-(5-fluoro-2-prop-1-en-2-ylphenyl)-6,7-dimethylpurin-8-imine (CID 165135135) is 9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-2-(5-fluoro-2-prop-1-en-2-ylphenyl)-6,7-dimethylpurin-8-imine.
What is the SMILES notation for 9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-2-(5-fluoro-2-prop-1-en-2-ylphenyl)-6,7-dimethylpurin-8-imine?
The canonical SMILES for 9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-2-(5-fluoro-2-prop-1-en-2-ylphenyl)-6,7-dimethylpurin-8-imine is [H]/N=c1\n(C)c2c(C)nc(-c3cc(F)ccc3C(=C)C)nc2n1Cc1ccc(-c2nc(Cl)cn2C)cc1.
What is the InChIKey of 9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-2-(5-fluoro-2-prop-1-en-2-ylphenyl)-6,7-dimethylpurin-8-imine?
The InChIKey is XPTYZHRWEYXCLA-KDJFERLWSA-N. The full InChI is InChI=1S/C27H25ClFN7/c1-15(2)20-11-10-19(29)12-21(20)24-31-16(3)23-26(33-24)36(27(30)35(23)5)13-17-6-8-18(9-7-17)25-32-22(28)14-34(25)4/h6-12,14,30H,1,13H2,2-5H3/b30-27+.
What are the key properties of 9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-2-(5-fluoro-2-prop-1-en-2-ylphenyl)-6,7-dimethylpurin-8-imine?
9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-2-(5-fluoro-2-prop-1-en-2-ylphenyl)-6,7-dimethylpurin-8-imine has a molecular weight of 502.00 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(4-chloro-1-methylimidazol-2-yl)phenyl]methyl]-2-(5-fluoro-2-prop-1-en-2-ylphenyl)-6,7-dimethylpurin-8-imine is sourced from PubChem (CID 165135135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).