Structural Complex
Chemical ID: A1EGC
IUPAC Name: 2-[2-[[4-[(8-chloranyl-1,7-naphthyridin-2-yl)amino]cyclohexyl]methylamino]pyrimidin-5-yl]-N-(oxetan-3-yl)ethanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cc1cnc(NC[C@H]2CC[C@H](Nc3ccc4ccncc4n3)CC2)nc1)NC1COC1
InChI: InChI=1S/C24H29N7O2/c32-23(30-20-14-33-15-20)9-17-11-27-24(28-12-17)26-10-16-1-4-19(5-2-16)29-22-6-3-18-7-8-25-13-21(18)31-22/h3,6-8,11-13,16,19-20H,1-2,4-5,9-10,14-15H2,(H,29,31)(H,30,32)(H,26,27,28)/t16-,19-
InChI Key: GMAOECFOVNHWRE-RUCARUNLSA-N
Physiochemical Descriptor:
Formula: C24 H28 Cl N7 O2
Molecular weight: 481.978
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 3
Rotatable Bonds: 8
Heavy Atoms: 34
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[2-[[4-[(8-chloranyl-1,7-naphthyridin-2-yl)amino]cyclohexyl]methylamino]pyrimidin-5-yl]-~{N}-(oxetan-3-yl)ethanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C24H28ClN7O2/c25-23-22-17(7-8-26-23)3-6-20(32-22)30-18-4-1-15(2-5-18)10-27-24-28-11-16(12-29-24)9-21(33)31-19-13-34-14-19/h3,6-8,11-12,15,18-19H,1-2,4-5,9-10,13-14H2,(H,30,32)(H,31,33)(H,27,28,29)/t15-,18-
InChIKey InChI 1.06 BDIXGORKHCHMLO-RZDIXWSQSA-N
SMILES_CANONICAL CACTVS 3.385 Clc1nccc2ccc(N[C@@H]3CC[C@H](CC3)CNc4ncc(CC(=O)NC5COC5)cn4)nc12
SMILES CACTVS 3.385 Clc1nccc2ccc(N[CH]3CC[CH](CC3)CNc4ncc(CC(=O)NC5COC5)cn4)nc12
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(nc2c1ccnc2Cl)NC3CCC(CC3)CNc4ncc(cn4)CC(=O)NC5COC5
SMILES OpenEye OEToolkits 2.0.7 c1cc(nc2c1ccnc2Cl)NC3CCC(CC3)CNc4ncc(cn4)CC(=O)NC5COC5
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