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Molecule
Gsk 690693
CAS: 937174-76-0 · C21H27N7O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 937174-76-0
- Molecular Formula
- C21H27N7O3
- Molecular Mass
- 425.49 g/mol
Identifiers
CAS Registry Number
937174-76-0
SMILES
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21
InChI Key
KGPGFQWBCSZGEL-ZDUSSCGKSA-N
InChI
InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
Names and Synonyms
- Gsk 690693 Synonym
- 3-Butyn-2-ol, 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-3-piperidinylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl]-2-methyl- Synonym
- 4-[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-3-piperidinylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl]-2-methyl-3-butyn-2-ol Synonym
- GSK 690693 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 425.49 g/mol | CAS Common Chemistry |
| 425.4930000000002 g/mol | RDKit | |
| 425.493 g/mol | RDKit | |
| 427.509 g/mol | chempirical lib | |
| Canonical SMILES | OC(C#CC=1N=CC(OCC2CNCCC2)=C3C1N=C(C4=NON=C4N)N3CC)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KGPGFQWBCSZGEL-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | GSK 690693 | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 137.14000000000001 Ų | RDKit |
| 137.14 Ų | RDKit | |
| 138.18 Ų | chempirical lib | |
| LogP | 1.5841999999999998 | RDKit |
| 1.5842 | RDKit | |
| Molar Refractivity | 115.17090000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5238 | RDKit |
| Exact Mass | 425.217537724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 425.49 g/mol. Edit any field — others recompute live.
