ISDA: 15GZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D1C

IUPAC Name: N-{2-[(1r,3s)-3-hydroxycyclobutyl]ethyl}-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCC1CCC1)c1ncnc2[nH]ccc12

InChI: InChI=1S/C13H16N4O/c18-13(15-6-4-9-2-1-3-9)11-10-5-7-14-12(10)17-8-16-11/h5,7-9H,1-4,6H2,(H,15,18)(H,14,16,17)

InChI Key: PPAFIWWVALZCDC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H16 N4 O2

Molecular weight: 260.292

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-{2-[(1r,3s)-3-hydroxycyclobutyl]ethyl}-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[2-(3-oxidanylcyclobutyl)ethyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC1CC(C1)CCNC(=O)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C13H16N4O2/c18-9-5-8(6-9)1-3-15-13(19)11-10-2-4-14-12(10)17-7-16-11/h2,4,7-9,18H,1,3,5-6H2,(H,15,19)(H,14,16,17)/t8-,9-
InChIKey	InChI	1.06	PNNLQQWFPKGMOG-KYZUINATSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1C[C@H](CCNC(=O)c2ncnc3[nH]ccc23)C1
SMILES	CACTVS	3.385	O[CH]1C[CH](CCNC(=O)c2ncnc3[nH]ccc23)C1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)C(=O)NCCC3CC(C3)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)C(=O)NCCC3CC(C3)O