OQ2

~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{R})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide

Created: 2020-03-27
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count86
Chiral Atom Count1
Bond Count90
Aromatic Bond Count18
2D diagram of OQ2
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Chemical Component Summary

Name~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{R})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide
Systematic Name (OpenEye OEToolkits)~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{R})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide
FormulaC33 H40 F3 N7 O3
Molecular Weight639.711
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc(N[CH]5CCN(C5)C(=O)CC)n4)c3)cc2C(F)(F)F
SMILESOpenEye OEToolkits2.0.7CCC(=O)N1CCC(C1)Nc2nccc(n2)Oc3cc(ccc3C)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)CC
Canonical SMILESCACTVS3.385 CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc(N[C@@H]5CCN(C5)C(=O)CC)n4)c3)cc2C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.7 CCC(=O)N1CC[C@H](C1)Nc2nccc(n2)Oc3cc(ccc3C)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)CC
InChIInChI1.03 InChI=1S/C33H40F3N7O3/c1-4-30(44)43-13-11-26(21-43)39-32-37-12-10-29(40-32)46-28-18-23(7-6-22(28)3)31(45)38-25-9-8-24(27(19-25)33(34,35)36)20-42-16-14-41(5-2)15-17-42/h6-10,12,18-19,26H,4-5,11,13-17,20-21H2,1-3H3,(H,38,45)(H,37,39,40)/t26-/m1/s1
InChIKeyInChI1.03 UGBPGPFLKSJLMW-AREMUKBSSA-N

Related Resource References

Resource NameReference
PubChem 154571994