BYB

(2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

Created: 2017-10-31
Last modified:  2017-12-13

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count2
Bond Count51
Aromatic Bond Count16
2D diagram of BYB
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Chemical Component Summary

Name(2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
FormulaC19 H18 F2 N6 O2
Molecular Weight400.382
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC(=O)[CH]1C2CCC(CC2)[CH]1Nc3nc(ncc3F)c4n[nH]c5ncc(F)cc45
SMILESOpenEye OEToolkits2.0.6c1c(cnc2c1c(n[nH]2)c3ncc(c(n3)NC4C5CCC(C4C(=O)O)CC5)F)F
Canonical SMILESCACTVS3.385 OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc3nc(ncc3F)c4n[nH]c5ncc(F)cc45
Canonical SMILESOpenEye OEToolkits2.0.6 c1c(cnc2c1c(n[nH]2)c3ncc(c(n3)N[C@@H]4[C@H](C5CCC4CC5)C(=O)O)F)F
InChIInChI1.03 InChI=1S/C19H18F2N6O2/c20-10-5-11-15(26-27-16(11)22-6-10)18-23-7-12(21)17(25-18)24-14-9-3-1-8(2-4-9)13(14)19(28)29/h5-9,13-14H,1-4H2,(H,28,29)(H,22,26,27)(H,23,24,25)/t8-,9+,13-,14-/m0/s1
InChIKeyInChI1.03 YCNZDZZTLLGBPM-WAYYCVMKSA-N