ISDA: 7LB3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: XXS

IUPAC Name: 4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-indazole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2nc(C3CC3)cc(N3CCOCC3)n2)c2cn[nH]c2c1

InChI: InChI=1S/C18H19N5O/c1-2-13(14-11-19-22-15(14)3-1)18-20-16(12-4-5-12)10-17(21-18)23-6-8-24-9-7-23/h1-3,10-12H,4-9H2,(H,19,22)

InChI Key: RBVVKWHTOCXLHX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H24 N6 O2 S

Molecular weight: 412.509

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-indazole
OpenEye OEToolkits	2.0.7	azanylidene-[1-[2-(1~{H}-indazol-4-yl)-6-[(3~{R})-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxidanylidene-$l^{6}-sulfane

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(C)COCCN1c5cc(C2(S(C)(=N)=O)CC2)nc(c4cccc3c4cnn3)n5
InChI	InChI	1.03	InChI=1S/C20H24N6O2S/c1-13-12-28-9-8-26(13)18-10-17(20(6-7-20)29(2,21)27)23-19(24-18)14-4-3-5-16-15(14)11-22-25-16/h3-5,10-11,13,21H,6-9,12H2,1-2H3,(H,22,25)/t13-,29-/m1/s1
InChIKey	InChI	1.03	RGWFSUWYUBMWFI-JYCIKRDWSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ncc34)C5(CC5)[S@](C)(=N)=O
SMILES	CACTVS	3.385	C[CH]1COCCN1c2cc(nc(n2)c3cccc4[nH]ncc34)C5(CC5)[S](C)(=N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4c3cn[nH]4)C5(CC5)[S@](=N)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1COCCN1c2cc(nc(n2)c3cccc4c3cn[nH]4)C5(CC5)S(=N)(=O)C

Chemical Database Mapping

Database	Reference ID
PubChem	162394538