Structural Complex
Chemical ID: A1DAO
IUPAC Name: (1R,3r)-3-{(3R)-3-[1-(5-chloro-4-{[(1R)-1-(2,4-dichlorophenyl)ethyl]amino}-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl}-1-methylcyclobutane-1-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(CNc2ccnc(N3CC([C@H]4CCCN(C5CCC5)C4)C3)n2)cc1
InChI: InChI=1S/C23H31N5/c1-2-6-18(7-3-1)14-25-22-11-12-24-23(26-22)28-16-20(17-28)19-8-5-13-27(15-19)21-9-4-10-21/h1-3,6-7,11-12,19-21H,4-5,8-10,13-17H2,(H,24,25,26)/t19-/m0/s1
InChI Key: OBAYFURCDOBMAU-IBGZPJMESA-N
Physiochemical Descriptor:
Formula: C27 H34 Cl3 N5 O2
Molecular weight: 566.950
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 10
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 14.52 (1R,3r)-3-{(3R)-3-[1-(5-chloro-4-{[(1R)-1-(2,4-dichlorophenyl)ethyl]amino}-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl}-1-methylcyclobutane-1-carboxylic acid
OpenEye OEToolkits 3.1.0.0 3-[(3~{R})-3-[1-[5-chloranyl-4-[[(1~{R})-1-(2,4-dichlorophenyl)ethyl]amino]-6-methyl-pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methyl-cyclobutane-1-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Clc1ccc(c(Cl)c1)C(C)Nc1nc(nc(C)c1Cl)N1CC(C1)C1CCCN(C1)C1CC(C)(C1)C(=O)O
InChI InChI 1.06 InChI=1S/C27H34Cl3N5O2/c1-15(21-7-6-19(28)9-22(21)29)31-24-23(30)16(2)32-26(33-24)35-13-18(14-35)17-5-4-8-34(12-17)20-10-27(3,11-20)25(36)37/h6-7,9,15,17-18,20H,4-5,8,10-14H2,1-3H3,(H,36,37)(H,31,32,33)/t15-,17+,20-,27-/m1/s1
InChIKey InChI 1.06 ANPSFQZLPNWKHR-BPZFHHOVSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H](Nc1nc(nc(C)c1Cl)N2C[C@@H](C2)[C@H]3CCCN(C3)[C@H]4C[C@@](C)(C4)C(O)=O)c5ccc(Cl)cc5Cl
SMILES CACTVS 3.385 C[CH](Nc1nc(nc(C)c1Cl)N2C[CH](C2)[CH]3CCCN(C3)[CH]4C[C](C)(C4)C(O)=O)c5ccc(Cl)cc5Cl
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c(c(nc(n1)N2CC(C2)[C@H]3CCCN(C3)C4CC(C4)(C)C(=O)O)N[C@H](C)c5ccc(cc5Cl)Cl)Cl
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c(c(nc(n1)N2CC(C2)C3CCCN(C3)C4CC(C4)(C)C(=O)O)NC(C)c5ccc(cc5Cl)Cl)Cl
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