ISDA: 9RLU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JHD

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1cnccn1)C1CN(c2ccncn2)C1

InChI: InChI=1S/C13H14N6O/c20-13(17-6-11-5-14-3-4-16-11)10-7-19(8-10)12-1-2-15-9-18-12/h1-5,9-10H,6-8H2,(H,17,20)

InChI Key: IPWHUFUPJJCXJN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H25 Cl N8 O

Molecular weight: 404.897

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 11

Heavy Atoms: 28

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H25ClN8O/c1-12-6-22-14(7-21-12)8-23-17(28)13-10-27(11-13)16-15(19)9-24-18(25-16)20-4-5-26(2)3/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,23,28)(H,20,24,25)
InChIKey	InChI	1.06	MOFCMEPDMSMSFS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCNc1ncc(Cl)c(n1)N2CC(C2)C(=O)NCc3cnc(C)cn3
SMILES	CACTVS	3.385	CN(C)CCNc1ncc(Cl)c(n1)N2CC(C2)C(=O)NCc3cnc(C)cn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cnc(cn1)CNC(=O)C2CN(C2)c3c(cnc(n3)NCCN(C)C)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1cnc(cn1)CNC(=O)C2CN(C2)c3c(cnc(n3)NCCN(C)C)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	163367958
SureChEMBL	SCHEMBL24348627