2-(4-cyclopropyl-2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine

C28H24F6N8O — CID 175510644

IUPAC2-(4-cyclopropyl-2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine
SMILES[H]/N=c1/n(Cc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2nc(-c3c(C4CC4)ccnc3OC)ncc2n1C(F)C(F)F
InChIInChI=1S/C28H24F6N8O/c1-40-13-19(28(32,33)34)38-24(40)16-5-3-14(4-6-16)12-41-25-18(42(27(41)35)22(31)21(29)30)11-37-23(39-25)20-17(15-7-8-15)9-10-36-26(20)43-2/h3-6,9-11,13,15,21-22,35H,7-8,12H2,1-2H3/b35-27-
InChIKeyYOIBJCJKJWYVEI-LSWMGQQCSA-N
MW602.54 g/mol
LogP5.86
Rot. Bonds8

About 2-(4-cyclopropyl-2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine

2-(4-cyclopropyl-2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine (PubChem CID 175510644) has the molecular formula C28H24F6N8O and a molecular weight of 602.54 g/mol. Its IUPAC name is 2-(4-cyclopropyl-2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine.

Molecular Properties

Compound Name2-(4-cyclopropyl-2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine
PubChem CID175510644
Molecular FormulaC28H24F6N8O
Molecular Weight602.54 g/mol
Exact Mass602.20
IUPAC Name2-(4-cyclopropyl-2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine
SMILES[H]/N=c1/n(Cc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2nc(-c3c(C4CC4)ccnc3OC)ncc2n1C(F)C(F)F
InChIInChI=1S/C28H24F6N8O/c1-40-13-19(28(32,33)34)38-24(40)16-5-3-14(4-6-16)12-41-25-18(42(27(41)35)22(31)21(29)30)11-37-23(39-25)20-17(15-7-8-15)9-10-36-26(20)43-2/h3-6,9-11,13,15,21-22,35H,7-8,12H2,1-2H3/b35-27-
InChIKeyYOIBJCJKJWYVEI-LSWMGQQCSA-N
XLogP5.86
TPSA99.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(4-cyclopropyl-2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine with MolForge

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Related Compounds

2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine
CID 175510681
2-[4-methoxy-6-(1-methylcyclopropyl)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine
CID 165135134
2-[4-cyclopropyl-6-(fluoromethoxy)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine
CID 165135061
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
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-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
CID 165135229
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
7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine
CID 170931850
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
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-(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
2-[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]-9-[[3-ethyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine
CID 165135152

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine?
The IUPAC name of 2-(4-cyclopropyl-2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine (CID 175510644) is 2-(4-cyclopropyl-2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine.
What is the SMILES notation for 2-(4-cyclopropyl-2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine?
The canonical SMILES for 2-(4-cyclopropyl-2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine is [H]/N=c1/n(Cc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2nc(-c3c(C4CC4)ccnc3OC)ncc2n1C(F)C(F)F.
What is the InChIKey of 2-(4-cyclopropyl-2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine?
The InChIKey is YOIBJCJKJWYVEI-LSWMGQQCSA-N. The full InChI is InChI=1S/C28H24F6N8O/c1-40-13-19(28(32,33)34)38-24(40)16-5-3-14(4-6-16)12-41-25-18(42(27(41)35)22(31)21(29)30)11-37-23(39-25)20-17(15-7-8-15)9-10-36-26(20)43-2/h3-6,9-11,13,15,21-22,35H,7-8,12H2,1-2H3/b35-27-.
What are the key properties of 2-(4-cyclopropyl-2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine?
2-(4-cyclopropyl-2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine has a molecular weight of 602.54 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(1,2,2-trifluoroethyl)purin-8-imine is sourced from PubChem (CID 175510644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).