ISDA: 15LN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D23

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

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: C15 H22 N4 O2

Molecular weight: 290.361

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	tert-butyl N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valinate
OpenEye OEToolkits	3.1.0.0	~{tert}-butyl (2~{R})-3-methyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(C)OC(=O)C(Nc1ncnc2[NH]ccc21)C(C)C
InChI	InChI	1.06	InChI=1S/C15H22N4O2/c1-9(2)11(14(20)21-15(3,4)5)19-13-10-6-7-16-12(10)17-8-18-13/h6-9,11H,1-5H3,(H2,16,17,18,19)/t11-/m1/s1
InChIKey	InChI	1.06	QGWHOKRIOHGDGL-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(=O)OC(C)(C)C
SMILES	CACTVS	3.385	CC(C)[CH](Nc1ncnc2[nH]ccc12)C(=O)OC(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)[C@H](C(=O)OC(C)(C)C)Nc1c2cc[nH]c2ncn1
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C(C(=O)OC(C)(C)C)Nc1c2cc[nH]c2ncn1