A1LWS

7-[[(1R,2S)-2-azanylcyclohexyl]amino]-5-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]amino]-4-oxidanylidene-3H-pyrido[3,4-d]pyridazine-8-carbonitrile

Created: 2024-01-17
Last modified:  2025-01-01

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count4
Bond Count72
Aromatic Bond Count12
2D diagram of A1LWS
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Chemical Component Summary

Name7-[[(1R,2S)-2-azanylcyclohexyl]amino]-5-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]amino]-4-oxidanylidene-3H-pyrido[3,4-d]pyridazine-8-carbonitrile
Systematic Name (OpenEye OEToolkits)7-[[(1~{R},2~{S})-2-azanylcyclohexyl]amino]-5-[[3-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]phenyl]amino]-4-oxidanylidene-3~{H}-pyrido[3,4-d]pyridazine-8-carbonitrile
FormulaC26 H32 N8 O2
Molecular Weight488.585
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH]1CN(C[CH](C)O1)c2cccc(Nc3nc(N[CH]4CCCC[CH]4N)c(C#N)c5C=NNC(=O)c35)c2
SMILESOpenEye OEToolkits2.0.7CC1CN(CC(O1)C)c2cccc(c2)Nc3c4c(c(c(n3)NC5CCCCC5N)C#N)C=NNC4=O
Canonical SMILESCACTVS3.385 C[C@@H]1CN(C[C@H](C)O1)c2cccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)c(C#N)c5C=NNC(=O)c35)c2
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H]1CN(C[C@@H](O1)C)c2cccc(c2)Nc3c4c(c(c(n3)N[C@@H]5CCCC[C@@H]5N)C#N)C=NNC4=O
InChIInChI1.06 InChI=1S/C26H32N8O2/c1-15-13-34(14-16(2)36-15)18-7-5-6-17(10-18)30-25-23-20(12-29-33-26(23)35)19(11-27)24(32-25)31-22-9-4-3-8-21(22)28/h5-7,10,12,15-16,21-22H,3-4,8-9,13-14,28H2,1-2H3,(H,33,35)(H2,30,31,32)/t15-,16+,21-,22+/m0/s1
InChIKeyInChI1.06 KGWLGIOZFOBIIA-VYXDICFBSA-N