LY 3009120

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CAS Number

1454682-72-4

Synonyms

N- (3,3-Dimethylbutyl) -N'-[2-fluoro-4-methyl-5-[7-methyl-2- (methylamino) pyrido[2,3-d]pyrimidin-6-yl]phenyl]urea

MDL Number

MFCD28411374

Smiles

CC1=CC (=C (C=C1C2=C (N=C3C (=C2) C=NC (=N3) NC) C) NC (=O) NCCC (C) (C) C) F

Molecular Formula

C23H29FN6O

Molecular Weight

424.51 g/mol

Controlled

Chemical Information

Ly-3009120

LY3009120 is a member of the class of pyridopyrimidines that is pyrido[2,3-d]pyrimidine substituted by methylamino, 5-{[(3,3-dimethylbutyl)carbamoyl]amino}-4-fluoro-2-methylphenyl, and methyl groups at positions 2, 6 and 7, respectively. It is a potent pan RAF inhibitor which inhibits BRAFV600E, BRAFWT and CRAFWT (IC50 = 5.8, 9.1 and 15 nM, respectively). It also inhibits RAF homo- and heterodimers and exhibits anti-cancer properties. It has a role as an autophagy inducer, a necroptosis inhibitor, an antineoplastic agent, an apoptosis inducer and a B-Raf inhibitor. It is a member of phenylureas, an aminotoluene, an aromatic amine, a pyridopyrimidine, a secondary amino compound, a biaryl and a member of monofluorobenzenes.

CAS Number	1454682-72-4
PubChem CID	71721540
IUPAC Name	1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
Molecular Formula	C23H29FN6O
Molecular Weight	424.5
XLogP	4.7
Topological Polar Surface Area	91.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	31
Formal Charge	0
Complexity	599

SMILES

CC1=CC(=C(C=C1C2=C(N=C3C(=C2)C=NC(=N3)NC)C)NC(=O)NCCC(C)(C)C)F

InChI

InChI=1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30)

InChIKey

HHCBMISMPSAZBF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1454682-72-4

CID: 71721540

Formula: C23H29FN6O

MW: 424.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	424.5
XLogP3	4.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	424.23868773
Monoisotopic Mass	424.23868773
Topological Polar Surface Area	91.8 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	599
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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
TRC-L486625-50MG	LY 3009120
474130	LY-3009120
MBS130690-01	DP-4978; LY-3009120

LY 3009120

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