chempirical

Brigatinib

C29H39ClN7O2PCAS 1197953-54-0584.10 g/mol

Open in Covalent MOL file
NNNNHNNNHPOClO
Aryl halideEtherSecondary amineTertiary amine

Properties

Molecular formula
C29H39ClN7O2P
Molar mass
584.10 g/mol
Exact mass
583.2591 Da
logP
5.09Crippen estimate
Polar surface area
85.9 Ų
H-bond donors / acceptors
2 / 9
Rotatable bonds
8

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1197953-54-0
SMILES
CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)NC5=CC=CC=C5P(=O)(C)C)Cl)OC
InChIKey
AILRADAXUVEEIR-UHFFFAOYSA-N
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)

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Work with Brigatinib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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