ISDA: 9LRP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ELB

IUPAC Name: 4-[[7-azanyl-6-bromanyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-~{N}-oxidanyl-butanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cnc2c(-c3cn[nH]c3)cnn2c1

InChI: InChI=1S/C9H7N5/c1-2-10-9-8(6-13-14(9)3-1)7-4-11-12-5-7/h1-6H,(H,11,12)

InChI Key: IQDIFHRMIQVGIG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H17 Br N8 O2

Molecular weight: 409.241

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 4

Rotatable Bonds: 9

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[[7-azanyl-6-bromanyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-~{N}-oxidanyl-butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H17BrN8O2/c1-22-7-8(5-18-22)9-6-19-23-12(16)11(15)13(20-14(9)23)17-4-2-3-10(24)21-25/h5-7,25H,2-4,16H2,1H3,(H,17,20)(H,21,24)
InChIKey	InChI	1.06	QKGYCILOWLVAEO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2cnn3c(N)c(Br)c(NCCCC(=O)NO)nc23
SMILES	CACTVS	3.385	Cn1cc(cn1)c2cnn3c(N)c(Br)c(NCCCC(=O)NO)nc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2cnn3c2nc(c(c3N)Br)NCCCC(=O)NO
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2cnn3c2nc(c(c3N)Br)NCCCC(=O)NO