ISDA: 9RYT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JKK

IUPAC Name: 4-(5-chloranyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(N2CCOCC2)c2cc[nH]c2n1

InChI: InChI=1S/C10H12N4O/c1-2-11-9-8(1)10(13-7-12-9)14-3-5-15-6-4-14/h1-2,7H,3-6H2,(H,11,12,13)

InChI Key: GIAZHSRKWYDANE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H11 Cl N4 O

Molecular weight: 238.674

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-(5-chloranyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H11ClN4O/c11-7-5-12-9-8(7)10(14-6-13-9)15-1-3-16-4-2-15/h5-6H,1-4H2,(H,12,13,14)
InChIKey	InChI	1.06	JUACSCUTEIIXAV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1c[nH]c2ncnc(N3CCOCC3)c12
SMILES	CACTVS	3.385	Clc1c[nH]c2ncnc(N3CCOCC3)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(c2c([nH]1)ncnc2N3CCOCC3)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1c(c2c([nH]1)ncnc2N3CCOCC3)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	178855935