FU7

2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

Created: 2011-03-21
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count0
Bond Count58
Aromatic Bond Count18
2D diagram of FU7
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Chemical Component Summary

Name2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
Systematic Name (OpenEye OEToolkits)2-azanyl-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
FormulaC21 H21 Cl2 F2 N7 O2
Molecular Weight512.34
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(C)CNC(=O)N4Cc1c(nc(nc1c3c(OCCn2nccc2)cc(Cl)cc3Cl)N)C4
SMILESCACTVS3.370CC(F)(F)CNC(=O)N1Cc2nc(N)nc(c2C1)c3c(Cl)cc(Cl)cc3OCCn4cccn4
SMILESOpenEye OEToolkits1.7.0CC(CNC(=O)N1Cc2c(nc(nc2c3c(cc(cc3Cl)Cl)OCCn4cccn4)N)C1)(F)F
Canonical SMILESCACTVS3.370 CC(F)(F)CNC(=O)N1Cc2nc(N)nc(c2C1)c3c(Cl)cc(Cl)cc3OCCn4cccn4
Canonical SMILESOpenEye OEToolkits1.7.0 CC(CNC(=O)N1Cc2c(nc(nc2c3c(cc(cc3Cl)Cl)OCCn4cccn4)N)C1)(F)F
InChIInChI1.03 InChI=1S/C21H21Cl2F2N7O2/c1-21(24,25)11-27-20(33)31-9-13-15(10-31)29-19(26)30-18(13)17-14(23)7-12(22)8-16(17)34-6-5-32-4-2-3-28-32/h2-4,7-8H,5-6,9-11H2,1H3,(H,27,33)(H2,26,29,30)
InChIKeyInChI1.03 RIVRSBWWXQQZLY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1738805
PubChem 25003030
ChEMBL CHEMBL1738805