D0D

N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide

Created:2023-04-25
Last modified:  2024-06-12

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count1
Bond Count54
Aromatic Bond Count23
2D diagram of D0D

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Chemical Component Summary

NameN-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide
Systematic Name (OpenEye OEToolkits)~{N}-[2-chloranyl-5-[4-[[(1~{R})-1-phenylethyl]amino]quinazolin-6-yl]pyridin-3-yl]methanesulfonamide
FormulaC22 H20 Cl N5 O2 S
Molecular Weight453.945
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ncc(cc1NS(C)(=O)=O)c1cc2c(NC(C)c3ccccc3)ncnc2cc1
SMILESCACTVS3.385C[CH](Nc1ncnc2ccc(cc12)c3cnc(Cl)c(N[S](C)(=O)=O)c3)c4ccccc4
SMILESOpenEye OEToolkits2.0.7CC(c1ccccc1)Nc2c3cc(ccc3ncn2)c4cc(c(nc4)Cl)NS(=O)(=O)C
Canonical SMILESCACTVS3.385 C[C@@H](Nc1ncnc2ccc(cc12)c3cnc(Cl)c(N[S](C)(=O)=O)c3)c4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H](c1ccccc1)Nc2c3cc(ccc3ncn2)c4cc(c(nc4)Cl)NS(=O)(=O)C
InChIInChI1.06 InChI=1S/C22H20ClN5O2S/c1-14(15-6-4-3-5-7-15)27-22-18-10-16(8-9-19(18)25-13-26-22)17-11-20(21(23)24-12-17)28-31(2,29)30/h3-14,28H,1-2H3,(H,25,26,27)/t14-/m1/s1
InChIKeyInChI1.06 LPJIZDSOUGHTNB-CQSZACIVSA-N

Related Resource References

Resource NameReference
PubChem 164809124