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Seliciclib
CAS: 186692-46-6 | C19H26N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
186692-46-6
Molecular Formula:
C19H26N6O
Molecular Mass:
354.46 g/mol
Names and Synonyms:
Seliciclib
1-Butanol, 2-[[9-(1-methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-, (2R)-
1-Butanol, 2-[[9-(1-methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-, (R)-
(2R)-2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol
Roscovitine
CYC 202
R-Roscovitine
Seliciclib
2-(R)-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
Roscovitin
(R)-Roscovitine
(2R)-2-[[6-(Benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
Identifiers:
SMILES:
CC[C@H](CO)N=c1nc2c(ncn2C(C)C)c(NCc2ccccc2)[nH]1
InChI:
InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
Key Properties
Melting Point
106-108 °C
CAS Common Chemistry
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 | 354.46 g/mol | CAS Common Chemistry |
| 354.4580000000001 g/mol | RDKit | |
| 354.216809452 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Seliciclib | CAS Common Chemistry |
| Canonical SMILES | OCC(NC=1N=C(NCC=2C=CC=CC2)C=3N=CN(C3N1)C(C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BTIHMVBBUGXLCJ-OAHLLOKOSA-N | CAS Common Chemistry |
| Melting Point | 106-108 °C | CAS Common Chemistry |
| Name | Roscovitine | CAS Common Chemistry |
| Seliciclib | CAS Common Chemistry | |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 91.12 Ų | RDKit |
| LogP | 2.6240000000000006 | RDKit |
| Molar Refractivity | 102.76020000000003 | RDKit |
