ISDA: 15EW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DVG

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccn1)c1ncnc2[nH]ccc12

InChI: InChI=1S/C13H11N5O/c19-13(16-7-9-3-1-2-5-14-9)11-10-4-6-15-12(10)18-8-17-11/h1-6,8H,7H2,(H,16,19)(H,15,17,18)

InChI Key: CIGLJZXVIAVOQM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H10 F N5 O

Molecular weight: 271.250

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1cc(ncc1)CNC(=O)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C13H10FN5O/c14-8-1-3-15-9(5-8)6-17-13(20)11-10-2-4-16-12(10)19-7-18-11/h1-5,7H,6H2,(H,17,20)(H,16,18,19)
InChIKey	InChI	1.06	NMRCLHCWHUVWOX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccnc(CNC(=O)c2ncnc3[nH]ccc23)c1
SMILES	CACTVS	3.385	Fc1ccnc(CNC(=O)c2ncnc3[nH]ccc23)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)C(=O)NCc3cc(ccn3)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)C(=O)NCc3cc(ccn3)F