ISDA: 5XGJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 84X

IUPAC Name: 3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CNc2cccc(-c3nc(N4CCOCC4)c4occc4n3)c2)cc1

InChI: InChI=1S/C23H22N4O2/c1-2-5-17(6-3-1)16-24-19-8-4-7-18(15-19)22-25-20-9-12-29-21(20)23(26-22)27-10-13-28-14-11-27/h1-9,12,15,24H,10-11,13-14,16H2

InChI Key: LLKHWUZEXPKZNH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H22 N4 O3

Molecular weight: 402.446

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H22N4O3/c28-19-13-17(12-18(14-19)24-15-16-4-2-1-3-5-16)22-25-20-6-9-30-21(20)23(26-22)27-7-10-29-11-8-27/h1-6,9,12-14,24,28H,7-8,10-11,15H2
InChIKey	InChI	1.03	NOLJEVWXVAGNIQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(NCc2ccccc2)cc(c1)c3nc4ccoc4c(n3)N5CCOCC5
SMILES	CACTVS	3.385	Oc1cc(NCc2ccccc2)cc(c1)c3nc4ccoc4c(n3)N5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CNc2cc(cc(c2)O)c3nc4ccoc4c(n3)N5CCOCC5
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CNc2cc(cc(c2)O)c3nc4ccoc4c(n3)N5CCOCC5

Chemical Database Mapping

Database	Reference ID
PubChem	133053538

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