Structural Complex
Chemical ID: A1JVQ
IUPAC Name: 6-(1-methylpyrazol-4-yl)-4-[4-[5-(phenylmethyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(Cc2cnc(N3CCN(c4ncnn5cc(-c6cn[nH]c6)cc45)CC3)nc2)cc1
InChI: InChI=1S/C24H23N9/c1-2-4-18(5-3-1)10-19-12-25-24(26-13-19)32-8-6-31(7-9-32)23-22-11-20(21-14-28-29-15-21)16-33(22)30-17-27-23/h1-5,11-17H,6-10H2,(H,28,29)
InChI Key: FCTSBZGMALRMHC-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C25 H25 N9
Molecular weight: 451.526
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 0
Rotatable Bonds: 6
Heavy Atoms: 34
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 6-(1-methylpyrazol-4-yl)-4-[4-[5-(phenylmethyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C25H25N9/c1-31-16-22(15-29-31)21-12-23-24(28-18-30-34(23)17-21)32-7-9-33(10-8-32)25-26-13-20(14-27-25)11-19-5-3-2-4-6-19/h2-6,12-18H,7-11H2,1H3
InChIKey InChI 1.06 JRIGNJVZPXXVRI-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(Cc6ccccc6)cn5)c3c2
SMILES CACTVS 3.385 Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(Cc6ccccc6)cn5)c3c2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cn1cc(cn1)c2cc3c(ncnn3c2)N4CCN(CC4)c5ncc(cn5)Cc6ccccc6
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(cn1)c2cc3c(ncnn3c2)N4CCN(CC4)c5ncc(cn5)Cc6ccccc6
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL5990171
PubChem 118032839
SureChEMBL 16663720
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