DXH

4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide

Created: 2018-02-05
Last modified:  2018-08-08

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count61
Aromatic Bond Count28
2D diagram of DXH
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Chemical Component Summary

Name4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
Systematic Name (OpenEye OEToolkits)4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
FormulaC26 H20 F3 N7 O
Molecular Weight503.479
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cccnc5
SMILESOpenEye OEToolkits2.0.6Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)C(F)(F)F
Canonical SMILESCACTVS3.385 Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cccnc5
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)C(F)(F)F
InChIInChI1.03 InChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)32-19-7-3-6-18(12-19)26(27,28)29)11-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35)
InChIKeyInChI1.03 ZCCPLJOKGAACRT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 16747388
ChEMBL CHEMBL3752910
ChEBI CHEBI:91447
CCDC/CSD VUDREU