ISDA: 9RLW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JHF

IUPAC Name: ~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-1-[5-chloranyl-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]azetidine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)C1CN(c2ccncn2)C1

InChI: InChI=1S/C15H16N4O/c20-15(17-8-12-4-2-1-3-5-12)13-9-19(10-13)14-6-7-16-11-18-14/h1-7,11,13H,8-10H2,(H,17,20)

InChI Key: VLDWDNVSBNTKIC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H23 Cl F2 N6 O

Molecular weight: 424.875

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-1-[5-chloranyl-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]azetidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H23ClF2N6O/c1-27(2)6-5-23-19-25-9-15(20)17(26-19)28-10-13(11-28)18(29)24-8-12-3-4-14(21)7-16(12)22/h3-4,7,9,13H,5-6,8,10-11H2,1-2H3,(H,24,29)(H,23,25,26)
InChIKey	InChI	1.06	ALMPYYUVDQUXFO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCNc1ncc(Cl)c(n1)N2CC(C2)C(=O)NCc3ccc(F)cc3F
SMILES	CACTVS	3.385	CN(C)CCNc1ncc(Cl)c(n1)N2CC(C2)C(=O)NCc3ccc(F)cc3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)CCNc1ncc(c(n1)N2CC(C2)C(=O)NCc3ccc(cc3F)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN(C)CCNc1ncc(c(n1)N2CC(C2)C(=O)NCc3ccc(cc3F)F)Cl

Chemical Database Mapping