PDB

1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Created:2009-10-08
Last modified:  2013-11-05

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Chemical Details

Formal Charge0
Atom Count36
Chiral Atom Count1
Bond Count38
Aromatic Bond Count11
2D diagram of PDB

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Chemical Component Summary

Name1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)1-(2-chlorophenyl)-6-[(2R)-3,3,3-tris(fluoranyl)-2-methyl-propyl]-7H-pyrazolo[3,4-d]pyrimidin-4-one
FormulaC15 H12 Cl F3 N4 O
Molecular Weight356.73
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)C(C)CC1=NC(=O)c2c(N1)n(nc2)c3ccccc3Cl
SMILESCACTVS3.385C[CH](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6CC(CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F
Canonical SMILESCACTVS3.385 C[C@H](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F
InChIInChI1.03 InChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8H,6H2,1H3,(H,21,22,24)/t8-/m1/s1
InChIKeyInChI1.03 FFPXPXOAFQCNBS-MRVPVSSYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1513993
PubChem 135541419
ChEMBL CHEMBL1513993