Structural Complex
Chemical ID: A1CSA
IUPAC Name: (2E)-1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}but-2-en-1-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(Oc2ccc(-c3nn([C@@H]4CCCNC4)c4ncncc34)cc2)cc1
InChI: InChI=1S/C22H21N5O/c1-2-6-18(7-3-1)28-19-10-8-16(9-11-19)21-20-14-24-15-25-22(20)27(26-21)17-5-4-12-23-13-17/h1-3,6-11,14-15,17,23H,4-5,12-13H2/t17-/m1/s1
InChI Key: LBCRMLKZMKHSAS-QGZVFWFLSA-N
Physiochemical Descriptor:
Formula: C26 H26 N6 O2
Molecular weight: 454.524
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 7
Heavy Atoms: 34
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2E)-1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}but-2-en-1-one
OpenEye OEToolkits 3.1.0.0 (~{E})-1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 C\C=C\C(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1
InChI InChI 1.06 InChI=1S/C26H26N6O2/c1-2-7-22(33)31-15-6-8-19(16-31)32-26-23(25(27)28-17-29-26)24(30-32)18-11-13-21(14-12-18)34-20-9-4-3-5-10-20/h2-5,7,9-14,17,19H,6,8,15-16H2,1H3,(H2,27,28,29)/b7-2+/t19-/m1/s1
InChIKey InChI 1.06 KOMVUMRPJMRZLN-DBKQCEECSA-N
SMILES_CANONICAL CACTVS 3.385 C/C=C/C(=O)N1CCC[C@H](C1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
SMILES CACTVS 3.385 CC=CC(=O)N1CCC[CH](C1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C/C=C/C(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
SMILES OpenEye OEToolkits 3.1.0.0 CC=CC(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
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