chempirical

Toceranib phosphate

C22H28FN4O6PCAS 874819-74-6494.46 g/mol

Open in Covalent MOL file
HNONHNFHNOOHPOHOOH
AlkeneAmideAryl halideLactamPhosphateTertiary amine

Properties

Molecular formula
C22H28FN4O6P
Molar mass
494.46 g/mol
Exact mass
494.1730 Da
logP
2.16Crippen estimate
Polar surface area
155.0 Ų
H-bond donors / acceptors
6 / 4
Rotatable bonds
5
Double bonds
ZE/Z, in SMILES order

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
874819-74-6
SMILES
CC1=C(NC(=C1C(=O)NCCN2CCCC2)C)/C=C\3/C4=C(C=CC(=C4)F)NC3=O.OP(=O)(O)O
InChIKey
AOORBROPMMRREB-HBPAQXCTSA-N
InChI
InChI=1S/C22H25FN4O2.H3O4P/c1-13-19(12-17-16-11-15(23)5-6-18(16)26-21(17)28)25-14(2)20(13)22(29)24-7-10-27-8-3-4-9-27;1-5(2,3)4/h5-6,11-12,25H,3-4,7-10H2,1-2H3,(H,24,29)(H,26,28);(H3,1,2,3,4)/b17-12-;

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Work with Toceranib phosphate

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

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

Elsewhere

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