ISDA: 15QH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PP9

IUPAC Name: N-[2-(pyridazin-4-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCc1ccnnc1)c1ncnc2[nH]ccc12

InChI: InChI=1S/C13H12N6O/c20-13(15-4-1-9-2-6-18-19-7-9)11-10-3-5-14-12(10)17-8-16-11/h2-3,5-8H,1,4H2,(H,15,20)(H,14,16,17)

InChI Key: UPBXEXSTUDMDJP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H12 N6 O

Molecular weight: 268.274

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[2-(pyridazin-4-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-(2-pyridazin-4-ylethyl)-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NCCc1ccnnc1)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C13H12N6O/c20-13(15-4-1-9-2-6-18-19-7-9)11-10-3-5-14-12(10)17-8-16-11/h2-3,5-8H,1,4H2,(H,15,20)(H,14,16,17)
InChIKey	InChI	1.06	UPBXEXSTUDMDJP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NCCc1ccnnc1)c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	O=C(NCCc1ccnnc1)c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)C(=O)NCCc3ccnnc3
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)C(=O)NCCc3ccnnc3