ZN1

4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide

Created: 2021-05-11
Last modified:  2022-05-11

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Chemical Details

Formal Charge0
Atom Count177
Chiral Atom Count0
Bond Count184
Aromatic Bond Count36
2D diagram of ZN1
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Chemical Component Summary

Name4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide
Systematic Name (OpenEye OEToolkits)4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-~{N}-[1-[3-[2-[2-[2-[[3-(~{tert}-butylsulfonylamino)-5-[[2-[[3-fluoranyl-4-(piperidin-4-ylcarbamoyl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-fluoranyl-benzamide
FormulaC64 H82 Cl F2 N15 O11 S2
Molecular Weight1,375.01
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc1nc(ncc1C)Nc1ccc(c(F)c1)C(=O)NC1CCN(CC1)C(=O)CCOCCOCCOCCNC(=O)c1cc(Nc2nc(Nc3ccc(C(=O)NC4CCNCC4)c(F)c3)ncc2C)cc(NS(=O)(=O)C(C)(C)C)c1
SMILESCACTVS3.385Cc1cnc(Nc2ccc(c(F)c2)C(=O)NC3CCN(CC3)C(=O)CCOCCOCCOCCNC(=O)c4cc(Nc5nc(Nc6ccc(c(F)c6)C(=O)NC7CCNCC7)ncc5C)cc(N[S](=O)(=O)C(C)(C)C)c4)nc1Nc8ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c8
SMILESOpenEye OEToolkits2.0.7Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(c(c3)F)C(=O)NC4CCN(CC4)C(=O)CCOCCOCCOCCNC(=O)c5cc(cc(c5)NS(=O)(=O)C(C)(C)C)Nc6c(cnc(n6)Nc7ccc(c(c7)F)C(=O)NC8CCNCC8)C
Canonical SMILESCACTVS3.385 Cc1cnc(Nc2ccc(c(F)c2)C(=O)NC3CCN(CC3)C(=O)CCOCCOCCOCCNC(=O)c4cc(Nc5nc(Nc6ccc(c(F)c6)C(=O)NC7CCNCC7)ncc5C)cc(N[S](=O)(=O)C(C)(C)C)c4)nc1Nc8ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c8
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(c(c3)F)C(=O)NC4CCN(CC4)C(=O)CCOCCOCCOCCNC(=O)c5cc(cc(c5)NS(=O)(=O)C(C)(C)C)Nc6c(cnc(n6)Nc7ccc(c(c7)F)C(=O)NC8CCNCC8)C
InChIInChI1.03 InChI=1S/C64H82ClF2N15O11S2/c1-39-37-70-61(78-56(39)72-46-11-14-51(65)54(36-46)81-95(89,90)64(6,7)8)76-44-10-13-50(53(67)35-44)60(86)75-43-17-23-82(24-18-43)55(83)19-25-91-27-29-93-30-28-92-26-22-69-58(84)41-31-47(33-48(32-41)80-94(87,88)63(3,4)5)73-57-40(2)38-71-62(79-57)77-45-9-12-49(52(66)34-45)59(85)74-42-15-20-68-21-16-42/h9-14,31-38,42-43,68,80-81H,15-30H2,1-8H3,(H,69,84)(H,74,85)(H,75,86)(H2,70,72,76,78)(H2,71,73,77,79)
InChIKeyInChI1.03 DPQKUYBPPCXREN-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 163321848