ISDA: 5XGH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 84U

IUPAC Name: 3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CNc2cccc(-c3nc(N4CCOCC4)c4sccc4n3)c2)cc1

InChI: InChI=1S/C23H22N4OS/c1-2-5-17(6-3-1)16-24-19-8-4-7-18(15-19)22-25-20-9-14-29-21(20)23(26-22)27-10-12-28-13-11-27/h1-9,14-15,24H,10-13,16H2

InChI Key: PKDANMZOHRMLGP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H21 F N4 O2 S

Molecular weight: 436.502

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H21FN4O2S/c24-17-3-1-15(2-4-17)14-25-18-11-16(12-19(29)13-18)22-26-20-5-10-31-21(20)23(27-22)28-6-8-30-9-7-28/h1-5,10-13,25,29H,6-9,14H2
InChIKey	InChI	1.03	JKIPVCWQBMEVLI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(NCc2ccc(F)cc2)cc(c1)c3nc4ccsc4c(n3)N5CCOCC5
SMILES	CACTVS	3.385	Oc1cc(NCc2ccc(F)cc2)cc(c1)c3nc4ccsc4c(n3)N5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1CNc2cc(cc(c2)O)c3nc4ccsc4c(n3)N5CCOCC5)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1CNc2cc(cc(c2)O)c3nc4ccsc4c(n3)N5CCOCC5)F

Chemical Database Mapping

Database	Reference ID
PubChem	133053536