L9S

N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea

Created: 2019-02-15
Last modified:  2019-06-12

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count1
Bond Count78
Aromatic Bond Count22
2D diagram of L9S
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Chemical Component Summary

NameN-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea
Systematic Name (OpenEye OEToolkits)1-(2-fluoranyl-6-pyrrolidin-1-yl-phenyl)-3-[3-[(2~{R})-1-(2-hydroxyethyl)-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl]urea
FormulaC29 H33 F N8 O2
Molecular Weight544.623
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C4N(C(c1cccc(c1)NC(Nc3c(cccc3N2CCCC2)F)=O)CN(C4)c5ncnc6c5ccn6)CCO
SMILESCACTVS3.385OCCN1CCN(C[CH]1c2cccc(NC(=O)Nc3c(F)cccc3N4CCCC4)c2)c5ncnc6[nH]ccc56
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)NC(=O)Nc2c(cccc2F)N3CCCC3)C4CN(CCN4CCO)c5c6cc[nH]c6ncn5
Canonical SMILESCACTVS3.385 OCCN1CCN(C[C@H]1c2cccc(NC(=O)Nc3c(F)cccc3N4CCCC4)c2)c5ncnc6[nH]ccc56
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(cc(c1)NC(=O)Nc2c(cccc2F)N3CCCC3)[C@@H]4CN(CCN4CCO)c5c6cc[nH]c6ncn5
InChIInChI1.03 InChI=1S/C29H33FN8O2/c30-23-7-4-8-24(36-11-1-2-12-36)26(23)35-29(40)34-21-6-3-5-20(17-21)25-18-38(14-13-37(25)15-16-39)28-22-9-10-31-27(22)32-19-33-28/h3-10,17,19,25,39H,1-2,11-16,18H2,(H,31,32,33)(H2,34,35,40)/t25-/m0/s1
InChIKeyInChI1.03 ZJSNZHATZAWKIQ-VWLOTQADSA-N

Related Resource References

Resource NameReference
PubChem 138393376