ISDA: 15DH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PRR

IUPAC Name: (2R)-3-methyl-2-{[6-(1,3-thiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1csc(-c2cc3cncnc3[nH]2)n1

InChI: InChI=1S/C9H6N4S/c1-2-14-9(11-1)7-3-6-4-10-5-12-8(6)13-7/h1-5H,(H,10,12,13)

InChI Key: CGOFGSHKOKDHRR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H17 N5 O S

Molecular weight: 303.383

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2R)-3-methyl-2-{[6-(1,3-thiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol
OpenEye OEToolkits	3.1.0.0	(2~{R})-3-methyl-2-[[6-(1,3-thiazol-2-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)C(CO)Nc1ncnc2[NH]c(cc21)c1nccs1
InChI	InChI	1.06	InChI=1S/C14H17N5OS/c1-8(2)11(6-20)19-13-9-5-10(14-15-3-4-21-14)18-12(9)16-7-17-13/h3-5,7-8,11,20H,6H2,1-2H3,(H2,16,17,18,19)/t11-/m0/s1
InChIKey	InChI	1.06	OWNOFPPOZVOCLQ-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3sccn3
SMILES	CACTVS	3.385	CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3sccn3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3nccs3
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3nccs3