Structural Complex
Chemical ID: A1DE9
IUPAC Name: N-{4,5-dichloro-2-[4-(5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]phenyl}cyclopentanecarboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccccc1N1CCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CC1)C1CCCC1
InChI: InChI=1S/C21H25N5O4/c27-18-13-16(23-21(30)24-18)20(29)26-11-9-25(10-12-26)17-8-4-3-7-15(17)22-19(28)14-5-1-2-6-14/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,22,28)(H2,23,24,27,30)
InChI Key: TYTLLGQGZQXHHA-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C21 H22 Cl2 F N5 O4
Molecular weight: 498.335
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 3
Rotatable Bonds: 4
Heavy Atoms: 33
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-{4,5-dichloro-2-[4-(5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]phenyl}cyclopentanecarboxamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[4,5-bis(chloranyl)-2-[4-[[5-fluoranyl-2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]piperazin-1-yl]phenyl]cyclopentanecarboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(C=1NC(=O)NC(=O)C=1F)N1CCN(CC1)c1cc(Cl)c(Cl)cc1NC(=O)C1CCCC1
InChI InChI 1.06 InChI=1S/C21H22Cl2FN5O4/c22-12-9-14(25-18(30)11-3-1-2-4-11)15(10-13(12)23)28-5-7-29(8-6-28)20(32)17-16(24)19(31)27-21(33)26-17/h9-11H,1-8H2,(H,25,30)(H2,26,27,31,33)
InChIKey InChI 1.06 HXDWLYBUXRMVMJ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 FC1=C(NC(=O)NC1=O)C(=O)N2CCN(CC2)c3cc(Cl)c(Cl)cc3NC(=O)C4CCCC4
SMILES CACTVS 3.385 FC1=C(NC(=O)NC1=O)C(=O)N2CCN(CC2)c3cc(Cl)c(Cl)cc3NC(=O)C4CCCC4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1c(c(cc(c1Cl)Cl)N2CCN(CC2)C(=O)C3=C(C(=O)NC(=O)N3)F)NC(=O)C4CCCC4
SMILES OpenEye OEToolkits 3.1.0.0 c1c(c(cc(c1Cl)Cl)N2CCN(CC2)C(=O)C3=C(C(=O)NC(=O)N3)F)NC(=O)C4CCCC4
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