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Molecule
Gedatolisib
CAS: 1197160-78-3 · C32H41N9O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1197160-78-3
- Molecular Formula
- C32H41N9O4
- Molecular Mass
- 615.74 g/mol
Identifiers
CAS Registry Number
1197160-78-3
SMILES
CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChI Key
DWZAEMINVBZMHQ-UHFFFAOYSA-N
InChI
InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
Names and Synonyms
- Gedatolisib Common Name
- Urea, N-[4-[[4-(dimethylamino)-1-piperidinyl]carbonyl]phenyl]-N′-[4-(4,6-di-4-morpholinyl-1,3,5-triazin-2-yl)phenyl]- Synonym
- N-[4-[[4-(Dimethylamino)-1-piperidinyl]carbonyl]phenyl]-N′-[4-(4,6-di-4-morpholinyl-1,3,5-triazin-2-yl)phenyl]urea Synonym
- 1-[4-[[4-(Dimethylamino)piperidin-1-yl]carbonyl]phenyl]-3-[4-[4,6-bis(morpholino)-1,3,5-triazin-2-yl]phenyl]urea Synonym
- PKI 587 Synonym
- PK 1587 Synonym
- PF 05212384 Synonym
- Gedatolisib Synonym
- PF 384 Synonym
- PF 5212384 Synonym
- 1-(4-(4-(Dimethylamino)piperidine-1-carbonyl)phenyl)-3-(4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 615.74 g/mol | CAS Common Chemistry |
| 615.7390000000003 g/mol | RDKit | |
| 615.739 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC(=CC1)C=2N=C(N=C(N2)N3CCOCC3)N4CCOCC4)NC5=CC=C(C=C5)C(=O)N6CCC(N(C)C)CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43) | CAS Common Chemistry |
| InChI Key | InChIKey=DWZAEMINVBZMHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Gedatolisib | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 128.29 Ų | RDKit |
| 125.78 Ų | chempirical lib | |
| LogP | 3.022000000000001 | RDKit |
| 3.022 | RDKit | |
| 3.23 | chempirical lib | |
| Molar Refractivity | 173.02289999999954 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4688 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 615.3281507920001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 615.74 g/mol. Edit any field — others recompute live.
