brigatinib

brigatinib

CAS: 1197953-54-0

Formula: C29H39ClN7O2P

SMILES: COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1

IUPAC: 5-chloro-N4-[2-(dimethylphosphoryl)phenyl]-N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine

InChI: InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)

Composition: C (59.63%), H (6.73%), Cl (6.07%), N (16.79%), O (5.48%), P (5.30%)

Molar Mass: 584.1

Atom Count: 79

Heavy Atom Count: 40

Properties

Properties

Common Names	brigatinib
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	583.2591382
Formal Charge	0
FSP3	0.45
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	2
InChIKey	AILRADAXUVEEIR-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	164.77
Topological Polar Surface Area	85.86
Polarizability	62.51
Ring Count	5
Rotatable Bond Count	8

Suppliers

Molecule Market Select

Purity	LeadTime	CAS	PacketSize	UnitPrice
99.98%	<7 Days	1197953-54-0		$51.43-$195.42$51.43$72.00$133.71$195.42