SQE

8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[4-[6-[bis(fluoranyl)methyl]pyridin-2-yl]-2-chloranyl-phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

Created: 2020-11-30
Last modified:  2020-12-16

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count0
Bond Count64
Aromatic Bond Count18
2D diagram of SQE
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Chemical Component Summary

Name8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[4-[6-[bis(fluoranyl)methyl]pyridin-2-yl]-2-chloranyl-phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
Systematic Name (OpenEye OEToolkits)8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[4-[6-[bis(fluoranyl)methyl]pyridin-2-yl]-2-chloranyl-phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
FormulaC25 H23 Cl F2 N6 O3
Molecular Weight528.938
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(n5)C(F)F
SMILESOpenEye OEToolkits2.0.7CNc1ncc2c(n1)N(C(=O)C(=C2)c3ccc(cc3Cl)c4cccc(n4)C(F)F)CC5OCC(CO5)N
Canonical SMILESCACTVS3.385 CNc1ncc2C=C(C(=O)N(C[C@@H]3OC[C@@H](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(n5)C(F)F
Canonical SMILESOpenEye OEToolkits2.0.7 CNc1ncc2c(n1)N(C(=O)C(=C2)c3ccc(cc3Cl)c4cccc(n4)C(F)F)CC5OCC(CO5)N
InChIInChI1.03 InChI=1S/C25H23ClF2N6O3/c1-30-25-31-9-14-7-17(24(35)34(23(14)33-25)10-21-36-11-15(29)12-37-21)16-6-5-13(8-18(16)26)19-3-2-4-20(32-19)22(27)28/h2-9,15,21-22H,10-12,29H2,1H3,(H,30,31,33)/t15-,21-
InChIKeyInChI1.03 SPTBMDXMZIQSLW-WEHONNDLSA-N