ISDA: 4L2Y

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: XXK

IUPAC Name: 3-amino-5-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)cc1

InChI: InChI=1S/C19H16N4O2/c1-2-5-13(6-3-1)17-21-15-14-7-4-8-20-19(14)25-16(15)18(22-17)23-9-11-24-12-10-23/h1-8H,9-12H2

InChI Key: NVQCHUVXJRWAFQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H17 N5 O3

Molecular weight: 363.370

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-amino-5-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol
OpenEye OEToolkits	1.7.6	3-azanyl-5-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin-2-yl)phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(nc3c4cccnc4oc3c1N2CCOCC2)c5cc(N)cc(O)c5
InChI	InChI	1.03	InChI=1S/C19H17N5O3/c20-12-8-11(9-13(25)10-12)17-22-15-14-2-1-3-21-19(14)27-16(15)18(23-17)24-4-6-26-7-5-24/h1-3,8-10,25H,4-7,20H2
InChIKey	InChI	1.03	GLRIVBFMSWURTM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Nc1cc(O)cc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2
SMILES	CACTVS	3.370	Nc1cc(O)cc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc2c3c(c(nc(n3)c4cc(cc(c4)O)N)N5CCOCC5)oc2nc1
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c3c(c(nc(n3)c4cc(cc(c4)O)N)N5CCOCC5)oc2nc1

Chemical Database Mapping

Database	Reference ID
PubChem	72376504
ZINC	ZINC000095920801