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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
Names and Synonyms:
Adavosertib
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)-
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
MK 1775
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
AZD 1775
WEE 1-1
Adavosertib
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
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
AZD1775
AZD-1775
Identifiers:
SMILES:
C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
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)
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 | 500.61 g/mol | CAS Common Chemistry |
| 500.60700000000026 g/mol | RDKit | |
| 500.26482226400003 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 |
| Adavosertib | CAS Common Chemistry | |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 104.34 Ų | RDKit |
| LogP | 2.8860000000000015 | RDKit |
| Molar Refractivity | 145.79649999999984 | RDKit |
