6CD

2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one

Created:2016-03-10
Last modified:  2016-06-22

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count1
Bond Count53
Aromatic Bond Count11
2D diagram of 6CD

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Chemical Component Summary

Name2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one
Systematic Name (OpenEye OEToolkits)2-(~{tert}-butylamino)-3-methyl-8-[(6~{R})-6-methyl-4-oxidanylidene-5,6-dihydro-1~{H}-pyrrolo[2,3-c]pyrrol-2-yl]quinazolin-4-one
FormulaC20 H23 N5 O2
Molecular Weight365.429
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC1c4c(C(N1)=O)cc(c2cccc3C(=O)N(C)C(=Nc23)NC(C)(C)C)n4
SMILESCACTVS3.385C[CH]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C)C(=Nc34)NC(C)(C)C
SMILESOpenEye OEToolkits2.0.4CC1c2c(cc([nH]2)c3cccc4c3N=C(N(C4=O)C)NC(C)(C)C)C(=O)N1
Canonical SMILESCACTVS3.385 C[C@H]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C)C(=Nc34)NC(C)(C)C
Canonical SMILESOpenEye OEToolkits2.0.4 C[C@@H]1c2c(cc([nH]2)c3cccc4c3N=C(N(C4=O)C)NC(C)(C)C)C(=O)N1
InChIInChI1.03 InChI=1S/C20H23N5O2/c1-10-15-13(17(26)21-10)9-14(22-15)11-7-6-8-12-16(11)23-19(24-20(2,3)4)25(5)18(12)27/h6-10,22H,1-5H3,(H,21,26)(H,23,24)/t10-/m1/s1
InChIKeyInChI1.03 HLPARXMUJBJYFM-SNVBAGLBSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3979678
PubChem 89782019
ChEMBL CHEMBL3979678