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HB4

Summary
Name:N-[(1S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide
Formula:C16 H15 N5
Formal charge:0
Formula weight:277.324 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(1S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide
OpenEye OEToolkits2.0.6~{N}-[(1~{S})-6-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1~{H}-inden-1-yl]methanimidamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c41c(CCC1N\C=N)ccc(c3c2ccnc2ncn3)c4
InChIInChI1.03InChI=1S/C16H15N5/c17-8-19-14-4-3-10-1-2-11(7-13(10)14)15-12-5-6-18-16(12)21-9-20-15/h1-2,5-9,14H,3-4H2,(H2,17,19)(H,18,20,21)/t14-/m0/s1
InChIKeyInChI1.03QXEVLNXNYUXLSG-AWEZNQCLSA-N
SMILES_CANONICALCACTVS3.385N=CN[C@H]1CCc2ccc(cc12)c3ncnc4[nH]ccc34
SMILESCACTVS3.385N=CN[CH]1CCc2ccc(cc12)c3ncnc4[nH]ccc34
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc2c(cc1c3c4cc[nH]c4ncn3)[C@H](CC2)NC=N
SMILESOpenEye OEToolkits2.0.6c1cc2c(cc1c3c4cc[nH]c4ncn3)C(CC2)NC=N

217705

PDB entries from 2024-03-27

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