ISDA: 15KM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D2L

IUPAC Name: 2,2-dimethyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

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: C11 H16 N4 O

Molecular weight: 220.271

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2,2-dimethyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OpenEye OEToolkits	3.1.0.0	2,2-dimethyl-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(CO)CNc1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C11H16N4O/c1-11(2,6-16)5-13-10-8-3-4-12-9(8)14-7-15-10/h3-4,7,16H,5-6H2,1-2H3,(H2,12,13,14,15)
InChIKey	InChI	1.06	CQKDRXYAEBJMCG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(CO)CNc1ncnc2[nH]ccc12
SMILES	CACTVS	3.385	CC(C)(CO)CNc1ncnc2[nH]ccc12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(CNc1c2cc[nH]c2ncn1)CO
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(CNc1c2cc[nH]c2ncn1)CO