Structural Complex
Chemical ID: A1C8O
IUPAC Name: 1-{(2S)-3-(5-hydroxy-6-oxo-1,6-dihydropyrimidin-4-yl)-2-[4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)phenyl]propyl}azetidine-3-carbonitrile
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1cc(C[C@H](CN2CCC2)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)nc[nH]1
InChI: InChI=1S/C29H32N4O2/c34-29-19-28(30-22-31-29)18-27(21-32-12-1-13-32)26-10-8-24(9-11-26)3-2-23-4-6-25(7-5-23)20-33-14-16-35-17-15-33/h4-11,19,22,27H,1,12-18,20-21H2,(H,30,31,34)/t27-/m1/s1
InChI Key: JJHBYQXBPNQFPO-HHHXNRCGSA-N
Physiochemical Descriptor:
Formula: C30 H31 N5 O3
Molecular weight: 509.599
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 8
Heavy Atoms: 38
Systematic name
Program Version Descriptor
ACDLabs 14.52 1-{(2S)-3-(5-hydroxy-6-oxo-1,6-dihydropyrimidin-4-yl)-2-[4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)phenyl]propyl}azetidine-3-carbonitrile
OpenEye OEToolkits 3.1.0.0 1-[(2~{S})-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidin-4-yl)propyl]azetidine-3-carbonitrile
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 OC=1C(=O)NC=NC=1CC(CN1CC(C#N)C1)c1ccc(cc1)C#Cc1ccc(cc1)CN1CCOCC1
InChI InChI 1.06 InChI=1S/C30H31N5O3/c31-16-25-18-35(19-25)20-27(15-28-29(36)30(37)33-21-32-28)26-9-7-23(8-10-26)2-1-22-3-5-24(6-4-22)17-34-11-13-38-14-12-34/h3-10,21,25,27,36H,11-15,17-20H2,(H,32,33,37)/t27-/m1/s1
InChIKey InChI 1.06 RVSQDMFHNYKDPF-HHHXNRCGSA-N
SMILES_CANONICAL CACTVS 3.385 OC1=C(C[C@H](CN2CC(C2)C#N)c3ccc(cc3)C#Cc4ccc(CN5CCOCC5)cc4)N=CNC1=O
SMILES CACTVS 3.385 OC1=C(C[CH](CN2CC(C2)C#N)c3ccc(cc3)C#Cc4ccc(CN5CCOCC5)cc4)N=CNC1=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3)[C@H](CC4=C(C(=O)NC=N4)O)CN5CC(C5)C#N
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3)C(CC4=C(C(=O)NC=N4)O)CN5CC(C5)C#N
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