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Molecule
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
Identifiers
CAS Registry Number
700874-72-2
SMILES
Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(=N)O)cc24)CCC3)n1
InChI Key
IVRXNBXKWIJUQB-UHFFFAOYSA-N
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)
Names and Synonyms
- Galunisertib Common Name
- 6-Quinolinecarboxamide, 4-[5,6-dihydro-2-(6-methyl-2-pyridinyl)-4H-pyrrolo[1,2-b]pyrazol-3-yl]- Synonym
- 4-[5,6-Dihydro-2-(6-methyl-2-pyridinyl)-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-quinolinecarboxamide Synonym
- LY 2157299 Synonym
- Galunisertib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.43 g/mol | CAS Common Chemistry |
| 369.42800000000017 g/mol | RDKit | |
| 369.428 g/mol | RDKit | |
| 370.436 g/mol | chempirical lib | |
| 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 87.68 Ų | RDKit |
| 81.31 Ų | chempirical lib | |
| LogP | 4.298290000000002 | RDKit |
| 4.2983 | RDKit | |
| Molar Refractivity | 108.71050000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 369.158960228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 369.43 g/mol. Edit any field — others recompute live.
