D7H

(S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide

Created: 2018-01-08
Last modified:  2019-01-30

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count1
Bond Count65
Aromatic Bond Count18
2D diagram of D7H
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)5-[(2~{S})-2-cyclopropyl-1-ethanoyl-4-[[2-(hydroxymethyl)phenyl]methyl]-2,3-dihydroquinoxalin-6-yl]pyrimidine-2-carboxamide
FormulaC26 H27 N5 O3
Molecular Weight457.524
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(=O)N1[CH](CN(Cc2ccccc2CO)c3cc(ccc13)c4cnc(nc4)C(N)=O)C5CC5
SMILESOpenEye OEToolkits2.0.6CC(=O)N1c2ccc(cc2N(CC1C3CC3)Cc4ccccc4CO)c5cnc(nc5)C(=O)N
Canonical SMILESCACTVS3.385 CC(=O)N1[C@H](CN(Cc2ccccc2CO)c3cc(ccc13)c4cnc(nc4)C(N)=O)C5CC5
Canonical SMILESOpenEye OEToolkits2.0.6 CC(=O)N1c2ccc(cc2N(C[C@@H]1C3CC3)Cc4ccccc4CO)c5cnc(nc5)C(=O)N
InChIInChI1.03 InChI=1S/C26H27N5O3/c1-16(33)31-22-9-8-18(21-11-28-26(25(27)34)29-12-21)10-23(22)30(14-24(31)17-6-7-17)13-19-4-2-3-5-20(19)15-32/h2-5,8-12,17,24,32H,6-7,13-15H2,1H3,(H2,27,34)/t24-/m1/s1
InChIKeyInChI1.03 JVAKWUYUZCOCKR-XMMPIXPASA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4213809
PubChem 137321203
ChEMBL CHEMBL4213809