ISDA: 6YY8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: Q0N

IUPAC Name: 4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2cnn(CCN3CCOCC3)c2)ncn1

InChI: InChI=1S/C13H17N5O/c1-2-14-11-15-13(1)12-9-16-18(10-12)4-3-17-5-7-19-8-6-17/h1-2,9-11H,3-8H2

InChI Key: PUAVXHKDVNHPPB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H17 N7 O

Molecular weight: 299.331

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C14H17N7O/c15-7-12-13(17-10-18-14(12)16)11-8-19-21(9-11)2-1-20-3-5-22-6-4-20/h8-10H,1-6H2,(H2,16,17,18)
InChIKey	InChI	1.03	DSZOJRUPLFLUKW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc(c2cnn(CCN3CCOCC3)c2)c1C#N
SMILES	CACTVS	3.385	Nc1ncnc(c2cnn(CCN3CCOCC3)c2)c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(cn(n1)CCN2CCOCC2)c3c(c(ncn3)N)C#N
SMILES	OpenEye OEToolkits	2.0.7	c1c(cn(n1)CCN2CCOCC2)c3c(c(ncn3)N)C#N

Chemical Database Mapping

Database	Reference ID
PubChem	155907504