ISDA: 15HU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DUT

IUPAC Name: (3S)-2,4-dimethyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-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: C13 H20 N4 O

Molecular weight: 248.324

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 18

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)C(Nc1ncnc2[NH]ccc21)C(C)(C)O
InChI	InChI	1.06	InChI=1S/C13H20N4O/c1-8(2)10(13(3,4)18)17-12-9-5-6-14-11(9)15-7-16-12/h5-8,10,18H,1-4H3,(H2,14,15,16,17)/t10-/m0/s1
InChIKey	InChI	1.06	FIOVZZDGLCJDMZ-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](Nc1ncnc2[nH]ccc12)C(C)(C)O
SMILES	CACTVS	3.385	CC(C)[CH](Nc1ncnc2[nH]ccc12)C(C)(C)O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)[C@@H](C(C)(C)O)Nc1c2cc[nH]c2ncn1
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C(C(C)(C)O)Nc1c2cc[nH]c2ncn1