ISDA: 15GJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DX6

IUPAC Name: N-[(2R)-2-hydroxy-3-methylbutyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2cc[nH]c2n1

InChI: InChI=1S/C6H5N3/c1-2-8-6-5(1)3-7-4-9-6/h1-4H,(H,7,8,9)

InChI Key: JJTNLWSCFYERCK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H16 N4 O2

Molecular weight: 248.281

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[(2R)-2-hydroxy-3-methylbutyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[(2~{R})-3-methyl-2-oxidanyl-butyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)C(O)CNC(=O)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C12H16N4O2/c1-7(2)9(17)5-14-12(18)10-8-3-4-13-11(8)16-6-15-10/h3-4,6-7,9,17H,5H2,1-2H3,(H,14,18)(H,13,15,16)/t9-/m0/s1
InChIKey	InChI	1.06	KTCZLGCYSZSBLU-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@@H](O)CNC(=O)c1ncnc2[nH]ccc12
SMILES	CACTVS	3.385	CC(C)[CH](O)CNC(=O)c1ncnc2[nH]ccc12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)[C@H](CNC(=O)c1c2cc[nH]c2ncn1)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C(CNC(=O)c1c2cc[nH]c2ncn1)O