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Avatrombopag
CAS: 570406-98-3 | C29H34Cl2N6O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
570406-98-3
Molecular Formula:
C29H34Cl2N6O3S2
Molecular Mass:
649.67 g/mol
Names and Synonyms:
Avatrombopag
4-Piperidinecarboxylic acid, 1-[3-chloro-5-[[[4-(4-chloro-2-thienyl)-5-(4-cyclohexyl-1-piperazinyl)-2-thiazolyl]amino]carbonyl]-2-pyridinyl]-
1-[3-Chloro-5-[[[4-(4-chloro-2-thienyl)-5-(4-cyclohexyl-1-piperazinyl)-2-thiazolyl]amino]carbonyl]-2-pyridinyl]-4-piperidinecarboxylic acid
1-[3-Chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl]carbamoyl]-2-pyridyl]piperidine-4-carboxylic acid
1-(3-Chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl]carbamoyl]pyridin-2-yl)piperidine-4-carboxylic acid
AKR 501
AS 1670542
E 5501
Avatrombopag
Doptelet
Identifiers:
SMILES:
O=C(O)C1CCN(c2ncc(C(O)=Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1
InChI:
InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38)
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 | 649.67 g/mol | CAS Common Chemistry |
| 649.6700000000002 g/mol | RDKit | |
| 648.151086308 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCN(C2=NC=C(C=C2Cl)C(=O)NC3=NC(C=4SC=C(Cl)C4)=C(S3)N5CCN(CC5)C6CCCCC6)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38) | CAS Common Chemistry |
| InChI Key | InChIKey=OFZJKCQENFPZBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Avatrombopag | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 105.38999999999999 Ų | RDKit |
| LogP | 6.965400000000007 | RDKit |
| Molar Refractivity | 171.7415999999996 | RDKit |
