3RJ

N~2~-(1H-benzimidazol-6-yl)-N~4~-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine

Created: 2014-10-14
Last modified:  2015-01-14

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count55
Aromatic Bond Count26
2D diagram of 3RJ
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Chemical Component Summary

NameN~2~-(1H-benzimidazol-6-yl)-N~4~-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
Systematic Name (OpenEye OEToolkits)N2-(3H-benzimidazol-5-yl)-N4-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
FormulaC22 H20 N8
Molecular Weight396.448
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01n1c(nc4c(c1Nc2nnc(c2)C3CCC3)cccc4)Nc6ccc5ncnc5c6
SMILESCACTVS3.385C1CC(C1)c2[nH]nc(Nc3nc(Nc4ccc5nc[nH]c5c4)nc6ccccc36)c2
SMILESOpenEye OEToolkits1.9.2c1ccc2c(c1)c(nc(n2)Nc3ccc4c(c3)[nH]cn4)Nc5cc([nH]n5)C6CCC6
Canonical SMILESCACTVS3.385 C1CC(C1)c2[nH]nc(Nc3nc(Nc4ccc5nc[nH]c5c4)nc6ccccc36)c2
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc2c(c1)c(nc(n2)Nc3ccc4c(c3)[nH]cn4)Nc5cc([nH]n5)C6CCC6
InChIInChI1.03 InChI=1S/C22H20N8/c1-2-7-16-15(6-1)21(27-20-11-18(29-30-20)13-4-3-5-13)28-22(26-16)25-14-8-9-17-19(10-14)24-12-23-17/h1-2,6-13H,3-5H2,(H,23,24)(H3,25,26,27,28,29,30)
InChIKeyInChI1.03 DLCOOKRUECVLCI-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3605055
PubChem 86346643
ChEMBL CHEMBL3605055