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2-Methyl-1-[[4-[6-(Trifluoromethyl)-2-Pyridinyl]-6-[[2-(Trifluoromethyl)-4-Pyridinyl]Amino]-1,3,5-Triazin-2-Yl]Amino]-2-Propanol
CAS: 1446502-11-9 | C19H17F6N7O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1446502-11-9
Molecular Formula:
C19H17F6N7O
Molecular Mass:
473.38 g/mol
Names and Synonyms:
2-Methyl-1-[[4-[6-(Trifluoromethyl)-2-Pyridinyl]-6-[[2-(Trifluoromethyl)-4-Pyridinyl]Amino]-1,3,5-Triazin-2-Yl]Amino]-2-Propanol
2-Propanol, 2-methyl-1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-
2-Methyl-1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2-propanol
2-Methyl-1-(4-(6-(trifluoromethyl)pyridin-2-yl)-6-(2-(trifluoromethyl)pyridin-4-ylamino)-1,3,5-triazin-2-ylamino)propan-2-ol
Enasidenib
AG 221
CC 90007 Free Base
Idhifa
AG-221
Identifiers:
SMILES:
CC(C)(O)CN=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=Nc2ccnc(C(F)(F)F)c2)[nH]1
InChI:
InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)
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 | 473.38 g/mol | CAS Common Chemistry |
| 473.3810000000001 g/mol | RDKit | |
| 473.1398774840001 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=NC(=CC=C1)C=2N=C(N=C(N2)NCC(O)(C)C)NC=3C=CN=C(C3)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32) | CAS Common Chemistry |
| InChI Key | InChIKey=DYLUUSLLRIQKOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 115.19999999999999 Ų | RDKit |
| LogP | 3.1364 | RDKit |
| Molar Refractivity | 102.36120000000001 | RDKit |
