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Pacritinib
CAS: 937272-79-2 | C28H32N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
937272-79-2
Molecular Formula:
C28H32N4O3
Molecular Mass:
472.59 g/mol
Names and Synonyms:
Pacritinib
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
Pacritinib
SB 1518
Identifiers:
SMILES:
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1
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+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 472.59 g/mol | CAS Common Chemistry |
| 472.58900000000017 g/mol | RDKit | |
| 472.247440884 g/mol | RDKit | |
| Canonical SMILES | N1=CC=C2NC1=NC3=CC=C(OCCN4CCCC4)C(=C3)COCC=CCOCC5=CC=CC2=C5 | CAS Common Chemistry |
| 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+ | CAS Common Chemistry |
| InChI Key | InChIKey=HWXVIOGONBBTBY-ONEGZZNKSA-N | CAS Common Chemistry |
| Name | Pacritinib | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 68.74000000000001 Ų | RDKit |
| LogP | 4.964800000000004 | RDKit |
| Molar Refractivity | 136.8136999999999 | RDKit |
