ISDA: 9FR9

A1IE6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IE6

IUPAC Name: 3-[[[4-[(3-cyclobutyl-1~{H}-pyrazol-5-yl)amino]furo[3,2-d]pyrimidin-2-yl]amino]methyl]benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CNc2nc(Nc3cc(C4CCC4)n[nH]3)c3occc3n2)cc1

InChI: InChI=1S/C20H20N6O/c1-2-5-13(6-3-1)12-21-20-22-15-9-10-27-18(15)19(24-20)23-17-11-16(25-26-17)14-7-4-8-14/h1-3,5-6,9-11,14H,4,7-8,12H2,(H3,21,22,23,24,25,26)

InChI Key: MICJVGVJHSXGDP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H21 N7 O2

Molecular weight: 403.437

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[[[4-[(3-cyclobutyl-1~{H}-pyrazol-5-yl)amino]furo[3,2-d]pyrimidin-2-yl]amino]methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H21N7O2/c22-19(29)14-6-1-3-12(9-14)11-23-21-24-15-7-8-30-18(15)20(26-21)25-17-10-16(27-28-17)13-4-2-5-13/h1,3,6-10,13H,2,4-5,11H2,(H2,22,29)(H3,23,24,25,26,27,28)
InChIKey	InChI	1.06	ZTHIMBSQDLASPC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1cccc(CNc2nc(Nc3[nH]nc(c3)C4CCC4)c5occc5n2)c1
SMILES	CACTVS	3.385	NC(=O)c1cccc(CNc2nc(Nc3[nH]nc(c3)C4CCC4)c5occc5n2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(=O)N)CNc2nc3ccoc3c(n2)Nc4cc(n[nH]4)C5CCC5
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(=O)N)CNc2nc3ccoc3c(n2)Nc4cc(n[nH]4)C5CCC5

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