JYG

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

Created:2018-10-19
Last modified:  2019-01-16

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count1
Bond Count60
Aromatic Bond Count11
2D diagram of JYG

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Chemical Component Summary

Name3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-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)3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6~{R})-6-methyl-4-oxidanylidene-5,6-dihydro-1~{H}-pyrrolo[2,3-c]pyrrol-2-yl]quinazolin-4-one
FormulaC23 H25 N5 O2
Molecular Weight403.477
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC1NC(c2c1nc(c2)c3c5c(ccc3)C(N(C(NC4(CC4)C)=N5)C6(CC6)C)=O)=O
SMILESCACTVS3.385C[CH]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C(=Nc34)NC5(C)CC5)C6(C)CC6
SMILESOpenEye OEToolkits2.0.6CC1c2c(cc([nH]2)c3cccc4c3N=C(N(C4=O)C5(CC5)C)NC6(CC6)C)C(=O)N1
Canonical SMILESCACTVS3.385 C[C@H]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C(=Nc34)NC5(C)CC5)C6(C)CC6
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@@H]1c2c(cc([nH]2)c3cccc4c3N=C(N(C4=O)C5(CC5)C)NC6(CC6)C)C(=O)N1
InChIInChI1.03 InChI=1S/C23H25N5O2/c1-12-17-15(19(29)24-12)11-16(25-17)13-5-4-6-14-18(13)26-21(27-22(2)7-8-22)28(20(14)30)23(3)9-10-23/h4-6,11-12,25H,7-10H2,1-3H3,(H,24,29)(H,26,27)/t12-/m1/s1
InChIKeyInChI1.03 WPKXXVMGORDACP-GFCCVEGCSA-N

Related Resource References

Resource NameReference
PubChem 135747628