dabrafenib mesylate

dabrafenib mesylate

CAS: 1195768-06-9

Formula: C24H24F3N5O5S3

SMILES: CS(O)(=O)=O.CC(C)(C)C1=NC(=C(S1)C1=CC=NC(N)=N1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1

IUPAC: N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzene-1-sulfonamide; methanesulfonic acid

InChI: InChI=1S/C23H20F3N5O2S2.CH4O3S/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25;1-5(2,3)4/h4-11,31H,1-3H3,(H2,27,28,29);1H3,(H,2,3,4)

Composition: C (46.82%), H (3.93%), F (9.26%), N (11.38%), O (12.99%), S (15.62%)

Molar Mass: 615.66

Atom Count: 64

Heavy Atom Count: 40

Properties

Properties

Common Names	dabrafenib mesylate
Aromatic Ring Count	4
Asymmetric Atom Count	0
Exact Mass	615.089166904
Formal Charge	0
FSP3	0.21
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
InChIKey	YKGMKSIHIVVYKY-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	127.51
Topological Polar Surface Area	110.86
Polarizability	50.55
Ring Count	4
Rotatable Bond Count	5

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Purity	LeadTime	CAS	PacketSize	UnitPrice
99.95%	<7 Days	1195768-06-9		$51.43-$298.27$51.43$72.00$102.85$143.99$298.27