ISDA: 15JS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DSU

IUPAC Name: 4-{(3R)-3-[(propan-2-yl)oxy]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(N2CCCCC2)c2cc[nH]c2n1

InChI: InChI=1S/C11H14N4/c1-2-6-15(7-3-1)11-9-4-5-12-10(9)13-8-14-11/h4-5,8H,1-3,6-7H2,(H,12,13,14)

InChI Key: CCLPCRBBSXRSNQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H20 N4 O

Molecular weight: 260.335

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-{(3R)-3-[(propan-2-yl)oxy]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine
OpenEye OEToolkits	3.1.0.0	4-[(3~{R})-3-propan-2-yloxypiperidin-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)OC1CCCN(C1)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C14H20N4O/c1-10(2)19-11-4-3-7-18(8-11)14-12-5-6-15-13(12)16-9-17-14/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,15,16,17)/t11-/m1/s1
InChIKey	InChI	1.06	OUVUUTPZEKGDLV-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)O[C@@H]1CCCN(C1)c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	CC(C)O[CH]1CCCN(C1)c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)O[C@@H]1CCCN(C1)c2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)OC1CCCN(C1)c2c3cc[nH]c3ncn2