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7-Methyl-5-[1-[[3-(Trifluoromethyl)Phenyl]Acetyl]-2,3-Dihydro-1H-Indol-5-Yl]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Amine
CAS: 1337531-36-8 | C24H20F3N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1337531-36-8
Molecular Formula:
C24H20F3N5O
Molecular Mass:
451.45 g/mol
Names and Synonyms:
7-Methyl-5-[1-[[3-(Trifluoromethyl)Phenyl]Acetyl]-2,3-Dihydro-1H-Indol-5-Yl]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Amine
1-[5-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
7-Methyl-5-[1-[[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-indol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
GSK 2606414
1-[5-(4-Amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
Ethanone, 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]-
Identifiers:
SMILES:
Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChI:
InChI=1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)15-5-6-19-16(11-15)7-8-32(19)20(33)10-14-3-2-4-17(9-14)24(25,26)27/h2-6,9,11-13H,7-8,10H2,1H3,(H2,28,29,30)
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 | 451.45 g/mol | CAS Common Chemistry |
| 451.45200000000006 g/mol | RDKit | |
| 451.16199492000004 g/mol | RDKit | |
| Canonical SMILES | O=C(N1C=2C=CC(=CC2CC1)C3=CN(C=4N=CN=C(N)C43)C)CC5=CC=CC(=C5)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)15-5-6-19-16(11-15)7-8-32(19)20(33)10-14-3-2-4-17(9-14)24(25,26)27/h2-6,9,11-13H,7-8,10H2,1H3,(H2,28,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=SIXVRXARNAVBTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Methyl-5-[1-[[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-indol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 77.04 Ų | RDKit |
| LogP | 4.368100000000003 | RDKit |
| Molar Refractivity | 119.56240000000003 | RDKit |
