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

C28H25F4N7 — CID 165135151

IUPAC2-(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
SMILES[H]/N=c1\n(C)c2c(C)nc(-c3cccc(F)c3C(=C)C)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C28H25F4N7/c1-15(2)22-19(7-6-8-20(22)29)24-34-16(3)23-26(36-24)39(27(33)38(23)5)13-17-9-11-18(12-10-17)25-35-21(14-37(25)4)28(30,31)32/h6-12,14,33H,1,13H2,2-5H3/b33-27+
InChIKeyKKZSSWYHCXIHFK-MUGXBBEHSA-N
MW535.55 g/mol
LogP5.86
Rot. Bonds5

About 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

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 (PubChem CID 165135151) has the molecular formula C28H25F4N7 and a molecular weight of 535.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID165135151
Molecular FormulaC28H25F4N7
Molecular Weight535.55 g/mol
Exact Mass535.21
IUPAC Name2-(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
SMILES[H]/N=c1\n(C)c2c(C)nc(-c3cccc(F)c3C(=C)C)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C28H25F4N7/c1-15(2)22-19(7-6-8-20(22)29)24-34-16(3)23-26(36-24)39(27(33)38(23)5)13-17-9-11-18(12-10-17)25-35-21(14-37(25)4)28(30,31)32/h6-12,14,33H,1,13H2,2-5H3/b33-27+
InChIKeyKKZSSWYHCXIHFK-MUGXBBEHSA-N
XLogP5.86
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
CID 165135229
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-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine
CID 170931850
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
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
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
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
7-methyl-2-(2-methyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
CID 129139846
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=c1\n(C)c2c(C)nc(-c3cccc(F)c3C(=C)C)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of 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?
The InChIKey is KKZSSWYHCXIHFK-MUGXBBEHSA-N. The full InChI is InChI=1S/C28H25F4N7/c1-15(2)22-19(7-6-8-20(22)29)24-34-16(3)23-26(36-24)39(27(33)38(23)5)13-17-9-11-18(12-10-17)25-35-21(14-37(25)4)28(30,31)32/h6-12,14,33H,1,13H2,2-5H3/b33-27+.
What are the key properties of 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?
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 has a molecular weight of 535.55 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165135151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).