W2W

7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one

Created: 2023-04-26
Last modified:  2024-05-01

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count0
Bond Count71
Aromatic Bond Count11
2D diagram of W2W
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Chemical Component Summary

Name7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one
FormulaC26 H28 F N7 O3 S
Molecular Weight537.609
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN1CCN(CC1)[S](=O)(=O)c2ccc(NC3=C(C)C(=O)N4C=C(C=CC4=N3)c5cnn(c5)C6CC6)c(F)c2
SMILESOpenEye OEToolkits2.0.7CC1=C(N=C2C=CC(=CN2C1=O)c3cnn(c3)C4CC4)Nc5ccc(cc5F)S(=O)(=O)N6CCN(CC6)C
Canonical SMILESCACTVS3.385 CN1CCN(CC1)[S](=O)(=O)c2ccc(NC3=C(C)C(=O)N4C=C(C=CC4=N3)c5cnn(c5)C6CC6)c(F)c2
Canonical SMILESOpenEye OEToolkits2.0.7 CC1=C(N=C2C=CC(=CN2C1=O)c3cnn(c3)C4CC4)Nc5ccc(cc5F)S(=O)(=O)N6CCN(CC6)C
InChIInChI1.06 InChI=1S/C26H28FN7O3S/c1-17-25(29-23-7-6-21(13-22(23)27)38(36,37)32-11-9-31(2)10-12-32)30-24-8-3-18(15-33(24)26(17)35)19-14-28-34(16-19)20-4-5-20/h3,6-8,13-16,20,29H,4-5,9-12H2,1-2H3
InChIKeyInChI1.06 JYTISQGEFSHUIR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4780673
PubChem 154827476
ChEMBL CHEMBL4780673
CCDC/CSD AWAQEX