ABQ

[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[(3S,4R)-4-(4-fluorophenyl)tetrahydrofuran-3-yl]amino}pyrazin-2-yl)methanone

Created:2011-05-10
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count2
Bond Count62
Aromatic Bond Count22
2D diagram of ABQ

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Chemical Component Summary

Name[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[(3S,4R)-4-(4-fluorophenyl)tetrahydrofuran-3-yl]amino}pyrazin-2-yl)methanone
Systematic Name (OpenEye OEToolkits)(4-azanyl-7-propan-2-yl-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(3S,4R)-4-(4-fluorophenyl)oxolan-3-yl]amino]pyrazin-2-yl]methanone
FormulaC24 H24 F N7 O2
Molecular Weight461.491
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1ccc(cc1)C5COCC5Nc4nc(C(=O)c3c2c(ncnc2n(c3)C(C)C)N)cnc4
SMILESCACTVS3.370CC(C)n1cc(C(=O)c2cncc(N[CH]3COC[CH]3c4ccc(F)cc4)n2)c5c(N)ncnc15
SMILESOpenEye OEToolkits1.7.2CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NC4COCC4c5ccc(cc5)F
Canonical SMILESCACTVS3.370 CC(C)n1cc(C(=O)c2cncc(N[C@@H]3COC[C@@H]3c4ccc(F)cc4)n2)c5c(N)ncnc15
Canonical SMILESOpenEye OEToolkits1.7.2 CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)N[C@@H]4COC[C@@H]4c5ccc(cc5)F
InChIInChI1.03 InChI=1S/C24H24FN7O2/c1-13(2)32-9-16(21-23(26)28-12-29-24(21)32)22(33)18-7-27-8-20(30-18)31-19-11-34-10-17(19)14-3-5-15(25)6-4-14/h3-9,12-13,17,19H,10-11H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,19-/m1/s1
InChIKeyInChI1.03 YXZBQCQAYNRRFP-IEBWSBKVSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1938415
PubChem 45139233
ChEMBL CHEMBL1938415