ISDA: 35WF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DNH

IUPAC Name: prexasertib

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cc(Nc3cnccn3)n[nH]2)cc1

InChI: InChI=1S/C13H11N5/c1-2-4-10(5-3-1)11-8-12(18-17-11)16-13-9-14-6-7-15-13/h1-9H,(H2,15,16,17,18)

InChI Key: ZONOJFAHEHWTED-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H19 N7 O2

Molecular weight: 365.389

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5-({(5P)-5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl}amino)pyrazine-2-carbonitrile
OpenEye OEToolkits	3.1.0.0	5-[[5-[2-(3-azanylpropoxy)-6-methoxy-phenyl]-1~{H}-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1cccc(OCCCN)c1c1cc(Nc2ncc(C#N)nc2)n[NH]1
InChI	InChI	1.06	InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)
InChIKey	InChI	1.06	DOTGPNHGTYJDEP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(OCCCN)c1c2[nH]nc(Nc3cnc(cn3)C#N)c2
SMILES	CACTVS	3.385	COc1cccc(OCCCN)c1c2[nH]nc(Nc3cnc(cn3)C#N)c2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1cccc(c1c2cc(n[nH]2)Nc3cnc(cn3)C#N)OCCCN
SMILES	OpenEye OEToolkits	3.1.0.0	COc1cccc(c1c2cc(n[nH]2)Nc3cnc(cn3)C#N)OCCCN