ISDA: 9LRO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ELI

IUPAC Name: 6-bromanyl-3-(1-methylpyrazol-4-yl)-5-[(3~{S})-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1n[nH]cc1-c1cnn2ccc([C@H]3CCCNC3)nc12

InChI: InChI=1S/C14H16N6/c1-2-10(6-15-4-1)13-3-5-20-14(19-13)12(9-18-20)11-7-16-17-8-11/h3,5,7-10,15H,1-2,4,6H2,(H,16,17)/t10-/m0/s1

InChI Key: FVTZOPIYOUYJHY-JTQLQIEISA-N

Physiochemical Descriptor:

Formula: C15 H18 Br N7

Molecular weight: 376.254

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-bromanyl-3-(1-methylpyrazol-4-yl)-5-[(3~{S})-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m0/s1
InChIKey	InChI	1.06	GMIZZEXBPRLVIV-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2cnn3c(N)c(Br)c(nc23)[C@H]4CCCNC4
SMILES	CACTVS	3.385	Cn1cc(cn1)c2cnn3c(N)c(Br)c(nc23)[CH]4CCCNC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2cnn3c2nc(c(c3N)Br)[C@H]4CCCNC4
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2cnn3c2nc(c(c3N)Br)C4CCCNC4

Chemical Database Mapping