ISDA: 6B1L

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: CJ4

IUPAC Name: 1-(5-fluoro-2-{methyl[3-(methylamino)propyl]amino}pyrimidin-4-yl)-N-[(imidazo[1,2-a]pyridin-3-yl)methyl]azetidine-3-carboxamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1cnc2ccccn12)C1CN(c2ccncn2)C1

InChI: InChI=1S/C16H16N6O/c23-16(12-9-21(10-12)14-4-5-17-11-20-14)19-8-13-7-18-15-3-1-2-6-22(13)15/h1-7,11-12H,8-10H2,(H,19,23)

InChI Key: QQMGMTWGBKLOJG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H27 F N8 O

Molecular weight: 426.490

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 11

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-(5-fluoro-2-{methyl[3-(methylamino)propyl]amino}pyrimidin-4-yl)-N-[(imidazo[1,2-a]pyridin-3-yl)methyl]azetidine-3-carboxamide
OpenEye OEToolkits	2.0.6	1-[5-fluoranyl-2-[methyl-[3-(methylamino)propyl]amino]pyrimidin-4-yl]-~{N}-(imidazo[1,2-a]pyridin-3-ylmethyl)azetidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNCCCN(C)c1nc(c(cn1)F)N4CC(C(=O)NCc2cnc3ccccn23)C4
InChI	InChI	1.03	InChI=1S/C21H27FN8O/c1-23-7-5-8-28(2)21-26-12-17(22)19(27-21)29-13-15(14-29)20(31)25-11-16-10-24-18-6-3-4-9-30(16)18/h3-4,6,9-10,12,15,23H,5,7-8,11,13-14H2,1-2H3,(H,25,31)
InChIKey	InChI	1.03	BEIRHRPFAQSBMM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNCCCN(C)c1ncc(F)c(n1)N2CC(C2)C(=O)NCc3cnc4ccccn34
SMILES	CACTVS	3.385	CNCCCN(C)c1ncc(F)c(n1)N2CC(C2)C(=O)NCc3cnc4ccccn34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CNCCCN(C)c1ncc(c(n1)N2CC(C2)C(=O)NCc3cnc4n3cccc4)F
SMILES	OpenEye OEToolkits	2.0.6	CNCCCN(C)c1ncc(c(n1)N2CC(C2)C(=O)NCc3cnc4n3cccc4)F

Chemical Database Mapping

Database	Reference ID
PubChem	134817500