MLi-2

CAT: 0127-BUP05424-03Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP05424-03Size:10 mg

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CAS Number

1627091-47-7

MDL Number

MFCD30536362

Purity

=98%

Smiles

C[C@H]1CN(C[C@@H](C)O1)c1cc(ncn1)-c1n[nH]c2ccc(OC3(C)CC3)cc12

Storage Conditions

Store at 2-8°C

Chemical Information

MLi-2

MLI-2 is a member of the class of indazoles that is 1H-indazole that is substituted at position 3 by a 6-(cis-2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl group and at position 5 by a (1-methylcyclopropoxy)group. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an aromatic ether, a member of indazoles, a member of morpholines, a member of pyrimidines, a tertiary amino compound and a member of cyclopropanes.

CAS Number	1627091-47-7
PubChem CID	78319901
IUPAC Name	(2R,6S)-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
Molecular Formula	C21H25N5O2
Molecular Weight	379.5
XLogP	3.2
Topological Polar Surface Area	76.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	28
Formal Charge	0
Complexity	549

SMILES

C[C@@H]1CN(C[C@@H](O1)C)C2=NC=NC(=C2)C3=NNC4=C3C=C(C=C4)OC5(CC5)C

InChI

InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+

InChIKey

ATUUNJCZCOMUKD-OKILXGFUSA-N

Chemical Structure

2D Structure

CAS: 1627091-47-7

CID: 78319901

Formula: C21H25N5O2

MW: 379.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	379.5
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	379.20082506
Monoisotopic Mass	379.20082506
Topological Polar Surface Area	76.2 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	549
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
BA3683-5.1	MLi-2
A20530-50	MLi-2 50mg

MLi-2

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