Pacritinib

C₂₈H₃₂N₄O₃CAS 937272-79-2472.59 g/mol

Open in Covalent MOL file

Alkene Ether Secondary amine Tertiary amine

Properties

Molecular formula: C₂₈H₃₂N₄O₃
Molar mass: 472.59 g/mol
Exact mass: 472.2474 Da
logP: 4.96Crippen estimate
Polar surface area: 68.7 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 4
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H360 May damage fertility or the unborn child33.3% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure66.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects66.7% of notifiers

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

Precautionary statements

P203, P260, P273, P280, P318, P319, P391, P405, P501

Identifiers

CAS number

937272-79-2

SMILES

C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1

InChIKey

HWXVIOGONBBTBY-ONEGZZNKSA-N

InChI

InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.93 (d, J = 5.0 Hz, 1H), 7.66 (m, J = 7.7, 1.6 Hz, 1H), 7.66 (m, J = 1.6 Hz, 1H), 7.49 (m, J = 7.7 Hz, 1H), 7.39 (m, J = 7.7, 1.6 Hz, 1H), 7.38 (d, J = 5.0 Hz, 1H), 6.90 (m, J = 1.6 Hz, 1H), 6.90 (m, J = 7.7, 1.6 Hz, 1H), 6.76 (d, J = 7.7 Hz, 1H), 5.88 (m, J = 16.8, 6.8 Hz, 1H), 5.88 (m, J = 16.8, 6.8 Hz, 1H), 4.54 (s, 2H), 4.54 (s, 2H), 4.17 (t, J = 7.0 Hz, 2H), 4.07 (d, J = 6.8 Hz, 2H), 4.07 (d, J = 6.8 Hz, 2H), 3.60 (br s, 1H), 2.95 (t, J = 7.0 Hz, 2H), 2.87 (t, J = 7.0 Hz, 4H), 1.68 (t, J = 7.0 Hz, 4H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 173.5, 170.7, 158.2, 150.8, 141.5, 141.3, 135.4, 129.1, 129.1, 129.0, 127.2, 126.4, 125.9, 125.8, 117.8, 117.2, 114.9, 113.3, 74.9, 74.9, 72.7, 72.7, 72.0, 57.0, 54.1, 24.8.

[M + H]+

[M + H]+ Calcd for C28H33N4O3 473.2547

[M + Na]+

[M + Na]+ Calcd for C28H32N4NaO3 495.2367

[M − H]−

[M − H]− Calcd for C28H31N4O3 471.2402

Elemental analysis

Anal. Calcd for C28H32N4O3: C, 71.16; H, 6.83; N, 11.86.

Weigh it out

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

Names and synonyms

3 names

14,19-Dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene, 11-[2-(1-pyrrolidinyl)ethoxy]-, (16E)-
(16E)-11-[2-(1-Pyrrolidinyl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene
SB 1518

Work with Pacritinib

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

Cyc-116693228-63-631 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook