ISDA: 15DQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DT0

IUPAC Name: 2-{(2R)-1-[(6P)-6-(1,2-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl}propan-2-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2cc3c(N4CCCC4)ncnc3[nH]2)sn1

InChI: InChI=1S/C13H13N5S/c1-2-6-18(5-1)13-9-7-10(11-3-4-16-19-11)17-12(9)14-8-15-13/h3-4,7-8H,1-2,5-6H2,(H,14,15,17)

InChI Key: DPMNETPZRYLXCH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H19 N5 O S

Molecular weight: 329.420

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-{(2R)-1-[(6P)-6-(1,2-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl}propan-2-ol
OpenEye OEToolkits	3.1.0.0	2-[(2~{R})-1-[6-(1,2-thiazol-5-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(O)C1CCCN1c1ncnc2[NH]c(cc21)c1ccns1
InChI	InChI	1.06	InChI=1S/C16H19N5OS/c1-16(2,22)13-4-3-7-21(13)15-10-8-11(12-5-6-19-23-12)20-14(10)17-9-18-15/h5-6,8-9,13,22H,3-4,7H2,1-2H3,(H,17,18,20)/t13-/m1/s1
InChIKey	InChI	1.06	KKLLOEMFDYPDRE-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)[C@H]1CCCN1c2ncnc3[nH]c(cc23)c4sncc4
SMILES	CACTVS	3.385	CC(C)(O)[CH]1CCCN1c2ncnc3[nH]c(cc23)c4sncc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)([C@H]1CCCN1c2c3cc([nH]c3ncn2)c4ccns4)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C1CCCN1c2c3cc([nH]c3ncn2)c4ccns4)O