ISDA: 23EY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E5D

IUPAC Name: Elimusertib

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2cc(N3CCOCC3)nc3c(-c4cc[nH]n4)nccc23)[nH]n1

InChI: InChI=1S/C18H17N7O/c1-4-19-18(15-3-6-21-24-15)17-12(1)13(14-2-5-20-23-14)11-16(22-17)25-7-9-26-10-8-25/h1-6,11H,7-10H2,(H,20,23)(H,21,24)

InChI Key: ZXKHNAQOYDWWFI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H21 N7 O

Molecular weight: 375.427

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{R})-3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1~{H}-pyrazol-3-yl)-1,7-naphthyridin-2-yl]morpholine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)/t13-/m1/s1
InChIKey	InChI	1.06	YBXRSCXGRPSTMW-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1COCCN1c2cc(c3ccnn3C)c4ccnc(c5cc[nH]n5)c4n2
SMILES	CACTVS	3.385	C[CH]1COCCN1c2cc(c3ccnn3C)c4ccnc(c5cc[nH]n5)c4n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1COCCN1c2cc(c3ccnc(c3n2)c4cc[nH]n4)c5ccnn5C
SMILES	OpenEye OEToolkits	2.0.7	CC1COCCN1c2cc(c3ccnc(c3n2)c4cc[nH]n4)c5ccnn5C