N94

4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide

Created:2019-05-08
Last modified:  2021-04-21

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count52
Aromatic Bond Count17
2D diagram of N94

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Chemical Component Summary

Name4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide
Systematic Name (OpenEye OEToolkits)4-azanyl-~{N}-[6-chloranyl-2-fluoranyl-3-(pyrrolidin-1-ylsulfonylamino)phenyl]quinazoline-8-carboxamide
FormulaC19 H18 Cl F N6 O3 S
Molecular Weight464.901
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c3(ccc(Cl)c(NC(=O)c1cccc2c1ncnc2N)c3F)NS(=O)(=O)N4CCCC4
SMILESCACTVS3.385Nc1ncnc2c1cccc2C(=O)Nc3c(Cl)ccc(N[S](=O)(=O)N4CCCC4)c3F
SMILESOpenEye OEToolkits2.0.7c1cc2c(c(c1)C(=O)Nc3c(ccc(c3F)NS(=O)(=O)N4CCCC4)Cl)ncnc2N
Canonical SMILESCACTVS3.385 Nc1ncnc2c1cccc2C(=O)Nc3c(Cl)ccc(N[S](=O)(=O)N4CCCC4)c3F
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc2c(c(c1)C(=O)Nc3c(ccc(c3F)NS(=O)(=O)N4CCCC4)Cl)ncnc2N
InChIInChI1.03 InChI=1S/C19H18ClFN6O3S/c20-13-6-7-14(26-31(29,30)27-8-1-2-9-27)15(21)17(13)25-19(28)12-5-3-4-11-16(12)23-10-24-18(11)22/h3-7,10,26H,1-2,8-9H2,(H,25,28)(H2,22,23,24)
InChIKeyInChI1.03 SKKINZODGXHKJJ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 155899129