6-(2-cyclopropyl-6-methoxyphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine

C27H23F3N6O — CID 150825798

IUPAC6-(2-cyclopropyl-6-methoxyphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1cccc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C27H23F3N6O/c1-35-15-22(27(28,29)30)33-25(35)18-8-6-16(7-9-18)14-36-26-19(13-32-36)12-31-24(34-26)23-20(17-10-11-17)4-3-5-21(23)37-2/h3-9,12-13,15,17H,10-11,14H2,1-2H3
InChIKeyKKWUJLRRVDYGJT-UHFFFAOYSA-N
MW504.52 g/mol
LogP5.85
Rot. Bonds6

About 6-(2-cyclopropyl-6-methoxyphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine

6-(2-cyclopropyl-6-methoxyphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 150825798) has the molecular formula C27H23F3N6O and a molecular weight of 504.52 g/mol. Its IUPAC name is 6-(2-cyclopropyl-6-methoxyphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(2-cyclopropyl-6-methoxyphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
PubChem CID150825798
Molecular FormulaC27H23F3N6O
Molecular Weight504.52 g/mol
Exact Mass504.19
IUPAC Name6-(2-cyclopropyl-6-methoxyphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1cccc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C27H23F3N6O/c1-35-15-22(27(28,29)30)33-25(35)18-8-6-16(7-9-18)14-36-26-19(13-32-36)12-31-24(34-26)23-20(17-10-11-17)4-3-5-21(23)37-2/h3-9,12-13,15,17H,10-11,14H2,1-2H3
InChIKeyKKWUJLRRVDYGJT-UHFFFAOYSA-N
XLogP5.85
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ksq-4279
CID 150782011
4-(azetidin-1-yl)-5-[5-(4-methoxy-2-methylphenyl)-1-methyl-1H-pyrazol-4-yl]-7-methylimidazo[5,1-f][1,2,4]triazine
CID 68181883
5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
CID 162368300
N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
CID 162396657
2-((4-(2-methoxy-4-(trifluoromethyl)phenyl)piperidin-1-yl)methyl)-1-methyl-1H-imidazo[4,5-b]pyridine
CID 25008958
7-[1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
CID 42611233
7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
CID 42634047
7-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
CID 42634048
5-(fluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
CID 42634736
7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methylpyrazolo[3,4-b]pyridine
CID 42634737
5-(difluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
CID 42635103
7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
CID 42635107

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropyl-6-methoxyphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(2-cyclopropyl-6-methoxyphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 150825798) is 6-(2-cyclopropyl-6-methoxyphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(2-cyclopropyl-6-methoxyphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(2-cyclopropyl-6-methoxyphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is COc1cccc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 6-(2-cyclopropyl-6-methoxyphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is KKWUJLRRVDYGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O/c1-35-15-22(27(28,29)30)33-25(35)18-8-6-16(7-9-18)14-36-26-19(13-32-36)12-31-24(34-26)23-20(17-10-11-17)4-3-5-21(23)37-2/h3-9,12-13,15,17H,10-11,14H2,1-2H3.
What are the key properties of 6-(2-cyclopropyl-6-methoxyphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
6-(2-cyclopropyl-6-methoxyphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 504.52 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopropyl-6-methoxyphenyl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 150825798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).