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Molecule
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
Identifiers
CAS Registry Number
1446502-11-9
SMILES
CC(C)(O)CN=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=Nc2ccnc(C(F)(F)F)c2)[nH]1
InChI Key
DYLUUSLLRIQKOE-UHFFFAOYSA-N
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)
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 Systematic Name
- 2-Propanol, 2-methyl-1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]- Synonym
- 2-Methyl-1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2-propanol Synonym
- 2-Methyl-1-(4-(6-(trifluoromethyl)pyridin-2-yl)-6-(2-(trifluoromethyl)pyridin-4-ylamino)-1,3,5-triazin-2-ylamino)propan-2-ol Synonym
- Enasidenib Synonym
- AG 221 Synonym
- CC 90007 Free Base Synonym
- Idhifa Synonym
- AG-221 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 473.38 g/mol | CAS Common Chemistry |
| 473.3810000000001 g/mol | RDKit | |
| 473.381 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 |
| 115.2 Ų | RDKit | |
| 106.03 Ų | chempirical lib | |
| LogP | 3.1364 | RDKit |
| 2.92 | chempirical lib | |
| Molar Refractivity | 102.36120000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 473.1398774840001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 473.38 g/mol. Edit any field — others recompute live.
