YT0

[1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile

Created: 2023-02-20
Last modified:  2023-06-21

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count57
Aromatic Bond Count11
2D diagram of YT0
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Chemical Component Summary

Name[1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
Systematic Name (OpenEye OEToolkits)2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]ethanenitrile
FormulaC19 H26 N8 S
Molecular Weight398.528
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Cc1cc(Nc2ncc(C)c(n2)N2CC(CC#N)(C2)N2CCN(C)CC2)sn1
SMILESCACTVS3.385CN1CCN(CC1)C2(CC#N)CN(C2)c3nc(Nc4snc(C)c4)ncc3C
SMILESOpenEye OEToolkits2.0.7Cc1cc(sn1)Nc2ncc(c(n2)N3CC(C3)(CC#N)N4CCN(CC4)C)C
Canonical SMILESCACTVS3.385 CN1CCN(CC1)C2(CC#N)CN(C2)c3nc(Nc4snc(C)c4)ncc3C
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(sn1)Nc2ncc(c(n2)N3CC(C3)(CC#N)N4CCN(CC4)C)C
InChIInChI1.06 InChI=1S/C19H26N8S/c1-14-11-21-18(22-16-10-15(2)24-28-16)23-17(14)26-12-19(13-26,4-5-20)27-8-6-25(3)7-9-27/h10-11H,4,6-9,12-13H2,1-3H3,(H,21,22,23)
InChIKeyInChI1.06 VGBYAYCYPVFDTM-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 166462621