ISDA: 9YKS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CXM

IUPAC Name: N~2~-[(7M)-6-fluoro-7-(2,5,6,7-tetrahydro-1H-azepin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]-N~4~,6-dimethylpyrimidine-2,4-diamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=C(c2cc(Nc3ncccn3)cc3c2OCC3)CCCNC1

InChI: InChI=1S/C18H20N4O/c1-3-13(4-9-19-6-1)16-12-15(11-14-5-10-23-17(14)16)22-18-20-7-2-8-21-18/h2,4,7-8,11-12,19H,1,3,5-6,9-10H2,(H,20,21,22)

InChI Key: UWFBWVTYWGHWCI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H24 F N5 O

Molecular weight: 369.436

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N~2~-[(7M)-6-fluoro-7-(2,5,6,7-tetrahydro-1H-azepin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]-N~4~,6-dimethylpyrimidine-2,4-diamine
OpenEye OEToolkits	3.1.0.0	~{N}2-[6-fluoranyl-7-(2,3,4,7-tetrahydro-1~{H}-azepin-5-yl)-2,3-dihydro-1-benzofuran-5-yl]-~{N}4,6-dimethyl-pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1nc(nc(NC)c1)Nc1cc2CCOc2c(c1F)C1=CCNCCC1
InChI	InChI	1.06	InChI=1S/C20H24FN5O/c1-12-10-16(22-2)26-20(24-12)25-15-11-14-6-9-27-19(14)17(18(15)21)13-4-3-7-23-8-5-13/h5,10-11,23H,3-4,6-9H2,1-2H3,(H2,22,24,25,26)
InChIKey	InChI	1.06	CWXINBHXLZCNHE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1cc(C)nc(Nc2cc3CCOc3c(c2F)C4=CCNCCC4)n1
SMILES	CACTVS	3.385	CNc1cc(C)nc(Nc2cc3CCOc3c(c2F)C4=CCNCCC4)n1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(nc(n1)Nc2cc3c(c(c2F)C4=CCNCCC4)OCC3)NC
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(nc(n1)Nc2cc3c(c(c2F)C4=CCNCCC4)OCC3)NC

Chemical Database Mapping

Database	Reference ID
PubChem	168224398