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Molecule
Adavosertib
CAS: 955365-80-7 · C27H32N8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 955365-80-7
- Molecular Formula
- C27H32N8O2
- Molecular Mass
- 500.61 g/mol
Identifiers
CAS Registry Number
955365-80-7
SMILES
C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChI Key
BKWJAKQVGHWELA-UHFFFAOYSA-N
InChI
InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
Names and Synonyms
- Adavosertib Common Name
- 3H-Pyrazolo[3,4-d]pyrimidin-3-one, 1,2-dihydro-1-[6-(1-hydroxy-1-methylethyl)-2-pyridinyl]-6-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-2-(2-propen-1-yl)- Synonym
- 1,2-Dihydro-1-[6-(1-hydroxy-1-methylethyl)-2-pyridinyl]-6-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-2-(2-propen-1-yl)-3H-pyrazolo[3,4-d]pyrimidin-3-one Synonym
- MK 1775 Synonym
- 2-Allyl-1-[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]-6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one Synonym
- AZD 1775 Synonym
- WEE 1-1 Synonym
- Adavosertib Synonym
- 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one Synonym
- 1-[6-(2-Hydroxypropan-2-yl)pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one Synonym
- AZD1775 Synonym
- AZD-1775 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 500.61 g/mol | CAS Common Chemistry |
| 500.60700000000026 g/mol | RDKit | |
| 500.607 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Adavosertib | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=CN=C(N=C2N(C=3N=C(C=CC3)C(O)(C)C)N1CC=C)NC4=CC=C(C=C4)N5CCN(C)CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31) | CAS Common Chemistry |
| InChI Key | InChIKey=BKWJAKQVGHWELA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | MK 1775 | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 104.34 Ų | RDKit |
| 107.44 Ų | chempirical lib | |
| LogP | 2.8860000000000015 | RDKit |
| 2.886 | RDKit | |
| Molar Refractivity | 145.79649999999984 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 500.26482226400003 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 |
|---|
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 = 500.61 g/mol. Edit any field — others recompute live.
