Structural Complex
Chemical ID: WYI
IUPAC Name: (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2R)-2-(aminomethyl)morpholine-4-carboxylate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(OC[C@H](Nc1nc(Nc2cc[nH]n2)c2cn[nH]c2n1)c1ccccc1)N1CCOCC1
InChI: InChI=1S/C21H23N9O3/c31-21(30-8-10-32-11-9-30)33-13-16(14-4-2-1-3-5-14)24-20-26-18(25-17-6-7-22-28-17)15-12-23-29-19(15)27-20/h1-7,12,16H,8-11,13H2,(H4,22,23,24,25,26,27,28,29)/t16-/m0/s1
InChI Key: VELCMYHZTAMSHH-INIZCTEOSA-N
Physiochemical Descriptor:
Formula: C27 H36 N10 O3
Molecular weight: 548.640
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 4
Rotatable Bonds: 10
Heavy Atoms: 40
Systematic name
Program Version Descriptor
ACDLabs 12.01 (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2R)-2-(aminomethyl)morpholine-4-carboxylate
OpenEye OEToolkits 2.0.7 [(2~{R})-2-[[4-[(5-~{tert}-butyl-1-methyl-pyrazol-3-yl)amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenyl-ethyl] (2~{R})-2-(aminomethyl)morpholine-4-carboxylate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC(COC(=O)N1CC(CN)OCC1)c1ccccc1
InChI InChI 1.06 InChI=1S/C27H36N10O3/c1-27(2,3)21-12-22(35-36(21)4)31-23-19-14-29-34-24(19)33-25(32-23)30-20(17-8-6-5-7-9-17)16-40-26(38)37-10-11-39-18(13-28)15-37/h5-9,12,14,18,20H,10-11,13,15-16,28H2,1-4H3,(H3,29,30,31,32,33,34,35)/t18-,20+/m1/s1
InChIKey InChI 1.06 GBYIGABHIVTTLD-QUCCMNQESA-N
SMILES_CANONICAL CACTVS 3.385 Cn1nc(Nc2nc(N[C@@H](COC(=O)N3CCO[C@H](CN)C3)c4ccccc4)nc5[nH]ncc25)cc1C(C)(C)C
SMILES CACTVS 3.385 Cn1nc(Nc2nc(N[CH](COC(=O)N3CCO[CH](CN)C3)c4ccccc4)nc5[nH]ncc25)cc1C(C)(C)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C@@H](COC(=O)N4CCO[C@@H](C4)CN)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)NC(COC(=O)N4CCOC(C4)CN)c5ccccc5
Chemical Database Mapping
Database Reference ID
PubChem 165416468
ZINC ZINC000169702584
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