2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine

C25H19F6N7O — CID 165135229

IUPAC2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
SMILES[H]/N=c1\n(C)c2cnc(-c3cccc(F)c3OC(F)F)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C25H19F6N7O/c1-36-12-18(25(29,30)31)34-21(36)14-8-6-13(7-9-14)11-38-22-17(37(2)24(38)32)10-33-20(35-22)15-4-3-5-16(26)19(15)39-23(27)28/h3-10,12,23,32H,11H2,1-2H3/b32-24+
InChIKeyWRJAFBWEIIWQFH-FEZSWGLMSA-N
MW547.46 g/mol
LogP5.12
Rot. Bonds6

About 2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine

2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine (PubChem CID 165135229) has the molecular formula C25H19F6N7O and a molecular weight of 547.46 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
PubChem CID165135229
Molecular FormulaC25H19F6N7O
Molecular Weight547.46 g/mol
Exact Mass547.16
IUPAC Name2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
SMILES[H]/N=c1\n(C)c2cnc(-c3cccc(F)c3OC(F)F)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C25H19F6N7O/c1-36-12-18(25(29,30)31)34-21(36)14-8-6-13(7-9-14)11-38-22-17(37(2)24(38)32)10-33-20(35-22)15-4-3-5-16(26)19(15)39-23(27)28/h3-10,12,23,32H,11H2,1-2H3/b32-24+
InChIKeyWRJAFBWEIIWQFH-FEZSWGLMSA-N
XLogP5.12
TPSA86.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine?
The IUPAC name of 2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine (CID 165135229) is 2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine.
What is the SMILES notation for 2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine?
The canonical SMILES for 2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine is [H]/N=c1\n(C)c2cnc(-c3cccc(F)c3OC(F)F)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of 2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine?
The InChIKey is WRJAFBWEIIWQFH-FEZSWGLMSA-N. The full InChI is InChI=1S/C25H19F6N7O/c1-36-12-18(25(29,30)31)34-21(36)14-8-6-13(7-9-14)11-38-22-17(37(2)24(38)32)10-33-20(35-22)15-4-3-5-16(26)19(15)39-23(27)28/h3-10,12,23,32H,11H2,1-2H3/b32-24+.
What are the key properties of 2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine?
2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine has a molecular weight of 547.46 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)-3-fluorophenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine is sourced from PubChem (CID 165135229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).