KF7

[(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid

Created: 2018-11-29
Last modified:  2019-11-06

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count1
Bond Count52
Aromatic Bond Count22
2D diagram of KF7
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Chemical Component Summary

Name[(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
Systematic Name (OpenEye OEToolkits)[(1~{S})-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenyl-ethyl]phosphonic acid
FormulaC21 H20 N3 O3 P S
Molecular Weight425.441
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OP(C(Nc3c2cc(c1ccc(C)cc1)sc2ncn3)Cc4ccccc4)(=O)O
SMILESCACTVS3.385Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4ccccc4)[P](O)(O)=O)c3c2
SMILESOpenEye OEToolkits2.0.6Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(Cc4ccccc4)P(=O)(O)O
Canonical SMILESCACTVS3.385 Cc1ccc(cc1)c2sc3ncnc(N[C@H](Cc4ccccc4)[P](O)(O)=O)c3c2
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@H](Cc4ccccc4)P(=O)(O)O
InChIInChI1.03 InChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m0/s1
InChIKeyInChI1.03 UYKRLVOVLULTHW-IBGZPJMESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4100337
PubChem 90185749
ChEMBL CHEMBL4100337