ISDA: 15CG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1AJX

IUPAC Name: N~2~-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valinamide

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 H15 N5 O

Molecular weight: 233.270

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N~2~-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valinamide
OpenEye OEToolkits	2.0.7	(2~{R})-3-methyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(=O)C(Nc1ncnc2[NH]ccc21)C(C)C
InChI	InChI	1.06	InChI=1S/C11H15N5O/c1-6(2)8(9(12)17)16-11-7-3-4-13-10(7)14-5-15-11/h3-6,8H,1-2H3,(H2,12,17)(H2,13,14,15,16)/t8-/m1/s1
InChIKey	InChI	1.06	RBCLNCQDYKLDOO-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(N)=O
SMILES	CACTVS	3.385	CC(C)[CH](Nc1ncnc2[nH]ccc12)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)[C@H](C(=O)N)Nc1c2cc[nH]c2ncn1
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(C(=O)N)Nc1c2cc[nH]c2ncn1

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5441741
PubChem	171389860