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Molecule
Pictilisib
CAS: 957054-30-7 · C23H27N7O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 957054-30-7
- Molecular Formula
- C23H27N7O3S2
- Molecular Mass
- 513.65 g/mol
Identifiers
CAS Registry Number
957054-30-7
SMILES
CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChI Key
LHNIIDJUOCFXAP-UHFFFAOYSA-N
InChI
InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
Names and Synonyms
- Pictilisib Common Name
- Thieno[3,2-d]pyrimidine, 2-(1H-indazol-4-yl)-6-[[4-(methylsulfonyl)-1-piperazinyl]methyl]-4-(4-morpholinyl)- Synonym
- 2-(1H-Indazol-4-yl)-6-[[4-(methylsulfonyl)-1-piperazinyl]methyl]-4-(4-morpholinyl)thieno[3,2-d]pyrimidine Synonym
- 4-[2-(1H-Indazol-4-yl)-6-[[4-(methylsulfonyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine Synonym
- GDC 0941 Synonym
- Pictilisib Synonym
- GDC 941 Synonym
- GNE 0941 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 513.65 g/mol | CAS Common Chemistry |
| 513.6490000000003 g/mol | RDKit | |
| 513.649 g/mol | RDKit | |
| 514.643 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N1CCN(CC=2SC3=C(N=C(N=C3N4CCOCC4)C=5C=CC=C6NN=CC65)C2)CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27) | CAS Common Chemistry |
| InChI Key | InChIKey=LHNIIDJUOCFXAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pictilisib | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 107.55000000000001 Ų | RDKit |
| 107.55 Ų | RDKit | |
| LogP | 2.1483999999999996 | RDKit |
| 2.1484 | RDKit | |
| Molar Refractivity | 137.2284999999999 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4348 | RDKit |
| Exact Mass | 513.161679724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 513.65 g/mol. Edit any field — others recompute live.
