U8P

tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate

Created: 2020-05-04
Last modified:  2021-05-05

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count0
Bond Count74
Aromatic Bond Count21
2D diagram of U8P
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Chemical Component Summary

Nametert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate
Systematic Name (OpenEye OEToolkits)~{tert}-butyl 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonyl-azetidin-3-yl]pyrazol-4-yl]-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
FormulaC27 H30 N8 O4 S
Molecular Weight562.643
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c4c(c2nc(Nc1ccc(C(=O)OC(C)(C)C)cc1)nc3nccc23)cnn4C5(CN(C5)S(CC)(=O)=O)CC#N
SMILESCACTVS3.385CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4ccc(cc4)C(=O)OC(C)(C)C)nc5[nH]ccc35
SMILESOpenEye OEToolkits2.0.7CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5ccc(cc5)C(=O)OC(C)(C)C
Canonical SMILESCACTVS3.385 CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4ccc(cc4)C(=O)OC(C)(C)C)nc5[nH]ccc35
Canonical SMILESOpenEye OEToolkits2.0.7 CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5ccc(cc5)C(=O)OC(C)(C)C
InChIInChI1.03 InChI=1S/C27H30N8O4S/c1-5-40(37,38)34-16-27(17-34,11-12-28)35-15-19(14-30-35)22-21-10-13-29-23(21)33-25(32-22)31-20-8-6-18(7-9-20)24(36)39-26(2,3)4/h6-10,13-15H,5,11,16-17H2,1-4H3,(H2,29,31,32,33)
InChIKeyInChI1.03 XPNMPGAYHLKXMY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 155599226