ISDA: 31HO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J95

IUPAC Name: ~{N}-[4-(furan-2-yl)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1coc(-c2ccc(Nc3ncnc4[nH]ccc34)cc2)c1

InChI: InChI=1S/C16H12N4O/c1-2-14(21-9-1)11-3-5-12(6-4-11)20-16-13-7-8-17-15(13)18-10-19-16/h1-10H,(H2,17,18,19,20)

InChI Key: RCCFVSKQNILWPH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H12 N4 O

Molecular weight: 276.293

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[4-(furan-2-yl)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H12N4O/c1-2-14(21-9-1)11-3-5-12(6-4-11)20-16-13-7-8-17-15(13)18-10-19-16/h1-10H,(H2,17,18,19,20)
InChIKey	InChI	1.06	RCCFVSKQNILWPH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[nH]1ccc2c1ncnc2Nc3ccc(cc3)c4occc4
SMILES	CACTVS	3.385	[nH]1ccc2c1ncnc2Nc3ccc(cc3)c4occc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(oc1)c2ccc(cc2)Nc3c4cc[nH]c4ncn3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(oc1)c2ccc(cc2)Nc3c4cc[nH]c4ncn3