96M

6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one

Created: 2017-04-03
Last modified:  2017-08-23

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count0
Bond Count65
Aromatic Bond Count18
2D diagram of 96M
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Chemical Component Summary

Name6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
Systematic Name (OpenEye OEToolkits)6-[2,6-bis(chloranyl)phenyl]-2-[[4-[2-(diethylamino)ethoxy]phenyl]amino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one
FormulaC26 H27 Cl2 N5 O2
Molecular Weight512.431
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CCN(CC)CCOc4ccc(Nc1ncc2c(n1)N(C(C(=C2)c3c(cccc3Cl)Cl)=O)C)cc4
SMILESCACTVS3.385CCN(CC)CCOc1ccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1
SMILESOpenEye OEToolkits2.0.6CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c(cccc4Cl)Cl)C
Canonical SMILESCACTVS3.385 CCN(CC)CCOc1ccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1
Canonical SMILESOpenEye OEToolkits2.0.6 CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c(cccc4Cl)Cl)C
InChIInChI1.03 InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31)
InChIKeyInChI1.03 IFPPYSWJNWHOLQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL49120
PubChem 5311382
ChEMBL CHEMBL49120