ISDA: 15EC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D4X

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1coc(-c2cc3cncnc3[nH]2)c1

InChI: InChI=1S/C10H7N3O/c1-2-9(14-3-1)8-4-7-5-11-6-12-10(7)13-8/h1-6H,(H,11,12,13)

InChI Key: TUSBTBGTDGTBKG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H18 N4 O2

Molecular weight: 286.329

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 21

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)C(CO)Nc1ncnc2[NH]c(cc21)c1ccco1
InChI	InChI	1.06	InChI=1S/C15H18N4O2/c1-9(2)12(7-20)19-15-10-6-11(13-4-3-5-21-13)18-14(10)16-8-17-15/h3-6,8-9,12,20H,7H2,1-2H3,(H2,16,17,18,19)/t12-/m0/s1
InChIKey	InChI	1.06	DFLUQZVOVMSXDP-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3occc3
SMILES	CACTVS	3.385	CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3occc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3ccco3
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3ccco3