ISDA: 7JTC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VK1

IUPAC Name: 1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(methylsulfanyl)pyrimidin-4-yl}cyclopropane-1-sulfonimidoamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(C2CC2)cc(N2CCOCC2)n1

InChI: InChI=1S/C11H15N3O/c1-2-9(1)10-7-11(13-8-12-10)14-3-5-15-6-4-14/h7-9H,1-6H2

InChI Key: SKXNUVICUQXVNL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H21 N5 O2 S2

Molecular weight: 343.468

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(methylsulfanyl)pyrimidin-4-yl}cyclopropane-1-sulfonimidoamide
OpenEye OEToolkits	2.0.7	(3~{R})-4-[6-[1-(azanylsulfonimidoyl)cyclopropyl]-2-methylsulfanyl-pyrimidin-4-yl]-3-methyl-morpholine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(N(CCOC1)c3cc(C2(CC2)S(N)(=N)=O)nc(n3)SC)C
InChI	InChI	1.03	InChI=1S/C13H21N5O2S2/c1-9-8-20-6-5-18(9)11-7-10(16-12(17-11)21-2)13(3-4-13)22(14,15)19/h7,9H,3-6,8H2,1-2H3,(H3,14,15,19)/t9-/m1/s1
InChIKey	InChI	1.03	XGFQEZBAAOLAMH-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1nc(cc(n1)C2(CC2)[S@](N)(=N)=O)N3CCOC[C@H]3C
SMILES	CACTVS	3.385	CSc1nc(cc(n1)C2(CC2)[S](N)(=N)=O)N3CCOC[CH]3C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1COCCN1c2cc(nc(n2)SC)C3(CC3)S(=N)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	CC1COCCN1c2cc(nc(n2)SC)C3(CC3)S(=N)(=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	156587349
SureChEMBL	SCHEMBL23848949