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Buparlisib
CAS: 944396-07-0 | C18H21F3N6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
944396-07-0
Molecular Formula:
C18H21F3N6O2
Molecular Mass:
410.40 g/mol
Names and Synonyms:
Buparlisib
2-Pyridinamine, 5-(2,6-di-4-morpholinyl-4-pyrimidinyl)-4-(trifluoromethyl)-
5-(2,6-Di-4-morpholinyl-4-pyrimidinyl)-4-(trifluoromethyl)-2-pyridinamine
BKM 120
NVP-BKM 120
Buparlisib
BKM 120NX
5-(2,6-Dimorpholinopyrimidin-4-yl)-4-(trifluoromethyl)pyridine-2-amine
Identifiers:
SMILES:
N=c1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c[nH]1
InChI:
InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
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 | 410.40 g/mol | CAS Common Chemistry |
| 410.4000000000002 g/mol | RDKit | |
| 410.16780857200007 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC(=NC=C1C=2N=C(N=C(C2)N3CCOCC3)N4CCOCC4)N | CAS Common Chemistry |
| InChI | InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=CWHUFRVAEUJCEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Buparlisib | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.36000000000001 Ų | RDKit |
| LogP | 1.6431699999999998 | RDKit |
| Molar Refractivity | 98.73940000000005 | RDKit |
