Jakafi

C₁₇H₂₁N₆O₄PCAS 1092939-17-7404.37 g/mol

Open in Covalent MOL file

Nitrile Phosphate

Properties

Molecular formula: C₁₇H₂₁N₆O₄P
Molar mass: 404.37 g/mol
Exact mass: 404.1362 Da
logP: 2.49Crippen estimate
Polar surface area: 160.9 Å²
H-bond donors / acceptors: 4 / 5
Rotatable bonds: 4
Stereocentres: Rin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed66.7% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H361 Suspected of damaging fertility or the unborn child66.7% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure66.7% of notifiers
H412 Harmful to aquatic life with long lasting effects33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P273, P280, P301+P316, P301+P317, P318, P319, P321, P330, P405, P501

Identifiers

CAS number

1092939-17-7

SMILES

N#CC[C@H](C1CCCC1)n1cc(-c2nc[nH]c3nccc2-3)cn1.O=P(O)(O)O

InChIKey

JFMWPOCYMYGEDM-XFULWGLBSA-N

InChI

InChI=1S/C17H18N6.H3O4P/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-5(2,3)4/h6,8-12,15H,1-5H2,(H,19,20,21);(H3,1,2,3,4)/t15-;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

1H-Pyrazole-1-propanenitrile, β-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-, (βR)-, phosphate (1:1)
Ruxolitinib phosphate
INCB 018424 phosphate
INC 424 phosphate
Jakavi

Work with Jakafi

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ruxolitinib941678-49-5Free base

Similar compounds

Baricitinib1187594-09-741 % similar Baricitinib phosphate1187595-84-132 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook