ISDA: 29AH

A1J1T
ZN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J1T

IUPAC Name: 4-[(2~{R})-1-(2-fluoranylethylamino)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-5-oxidanyl-1~{H}-pyrimidin-6-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc(CCc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)nc[nH]1

InChI: InChI=1S/C25H25N3O2/c29-25-17-24(26-19-27-25)12-11-22-5-3-20(4-6-22)1-2-21-7-9-23(10-8-21)18-28-13-15-30-16-14-28/h3-10,17,19H,11-16,18H2,(H,26,27,29)

InChI Key: CCPLOWYVZLGLHA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C28 H31 F N4 O3

Molecular weight: 490.569

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	4-[(2~{R})-1-(2-fluoranylethylamino)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-5-oxidanyl-1~{H}-pyrimidin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H31FN4O3/c29-11-12-30-18-25(26-27(34)28(35)32-20-31-26)17-23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)19-33-13-15-36-16-14-33/h3-10,20,25,30,34H,11-19H2,(H,31,32,35)/t25-/m1/s1
InChIKey	InChI	1.06	JQOVKVNMYGAMTI-RUZDIDTESA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(N=CNC1=O)[C@@H](CNCCF)Cc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3
SMILES	CACTVS	3.385	OC1=C(N=CNC1=O)[CH](CNCCF)Cc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C[C@H](CNCCF)C2=C(C(=O)NC=N2)O)C#Cc3ccc(cc3)CN4CCOCC4
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1CC(CNCCF)C2=C(C(=O)NC=N2)O)C#Cc3ccc(cc3)CN4CCOCC4

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