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Galunisertib
CAS: 700874-72-2 | C22H19N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
700874-72-2
Molecular Formula:
C22H19N5O
Molecular Mass:
369.43 g/mol
Names and Synonyms:
Galunisertib
6-Quinolinecarboxamide, 4-[5,6-dihydro-2-(6-methyl-2-pyridinyl)-4H-pyrrolo[1,2-b]pyrazol-3-yl]-
4-[5,6-Dihydro-2-(6-methyl-2-pyridinyl)-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-quinolinecarboxamide
LY 2157299
Galunisertib
Identifiers:
SMILES:
Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(=N)O)cc24)CCC3)n1
InChI:
InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)
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 | 369.43 g/mol | CAS Common Chemistry |
| 369.42800000000017 g/mol | RDKit | |
| 369.158960228 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1C=CC2=NC=CC(=C2C1)C=3C(=NN4C3CCC4)C=5N=C(C=CC5)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28) | CAS Common Chemistry |
| InChI Key | InChIKey=IVRXNBXKWIJUQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Galunisertib | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 87.68 Ų | RDKit |
| LogP | 4.298290000000002 | RDKit |
| Molar Refractivity | 108.71050000000005 | RDKit |
