| CAS Number | 1952251-28-3 |
| Catalog Number | AG01EN3F(AGN-PC-3H45J4) |
| Chemical Name | TAK-659 hydrochloride |
| IUPAC Name | 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;hydrochloride |
| InChI | InChI=1S/C17H21FN6O.ClH/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19;/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23);1H/t11-,12+;/m0./s1 |
| InChI Key | PTCFBXMEFRIEGV-ZVWHLABXSA-N |
| MDL Number | MFCD31544322 |
| Molecular Formula | C17H22ClFN6O |
| Molecular Weight | 380.8476 |
| SMILES | O=C1NCC2=C1C(C3=CN(C)N=C3)=NC(N[C@H]4[C@@H](N)CCCC4)=C2F.[H]Cl |
| Synonyms | TAK-659 Hydrochloride,
TAK-659 (hydrochloride),
1952251-28-3,
TAK659 hydrochloride,
BCP28884,
EX-A2601,
s8442,
CS-6988,
HY-100867A,
SB19655,
6-(((1R,2S)-2-aminocyclohexyl)amino)-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one hydrochloride,
6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1H,2H,3H-pyrrolo[3,4-c]pyridin-3-one hydrochloride,
TAK-659,
|
| Complexity | 508 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 380.153g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 380.852g/mol |
| Monoisotopic Mass | 380.153g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 97.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
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\N
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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\N
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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\N
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Certificate of Analysis
Lot Number