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Pinometostat
CAS: 1380288-87-8 | C30H42N8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1380288-87-8
Molecular Formula:
C30H42N8O3
Molecular Mass:
562.72 g/mol
Names and Synonyms:
Pinometostat
Adenosine, 5′-deoxy-5′-[[cis-3-[2-[6-(1,1-dimethylethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl](1-methylethyl)amino]-
5′-Deoxy-5′-[[cis-3-[2-[6-(1,1-dimethylethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl](1-methylethyl)amino]adenosine
Pinometostat
EPZ 005676
EPZ 5676
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-((((lr,3S)-3-(2-(5-(tert-butyl)-lH-benzo[d]imidazol2yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol
2: PN: US20150212088 SEQID: 5 claimed sequence
(2R,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-((((lr,3S)-3-(2-(5-(tert-butyl)-lH-benzo[d]imidazol2yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol
Identifiers:
SMILES:
CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1
InChI:
InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
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 | 562.72 g/mol | CAS Common Chemistry |
| 562.7190000000003 g/mol | RDKit | |
| 562.337987204 g/mol | RDKit | |
| Canonical SMILES | OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CN(C(C)C)C4CC(CCC5=NC=6C=CC(=CC6N5)C(C)(C)C)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LXFOLMYKSYSZQS-LURJZOHASA-N | CAS Common Chemistry |
| Name | Pinometostat | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 151.23 Ų | RDKit |
| LogP | 3.3233000000000015 | RDKit |
| Molar Refractivity | 157.12769999999975 | RDKit |
