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TAK-659 hydrochloride

CAT: 0127-BUP01641-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01641-01Size:1 mg
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CAS Number
1952251-28-3
Synonyms
TAK-659
Purity
=98%
Smiles
Cl.Cn1cc(cn1)-c1nc(N[C@@H]2CCCC[C@@H]2N)c(F)c2CNC(=O)c12

Chemical Information

TAK-659 Hydrochloride
CAS Number1952251-28-3
PubChem CID129626432
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;hydrochloride
Molecular FormulaC17H22ClFN6O
Molecular Weight380.8
Topological Polar Surface Area97.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity508
SMILES
CN1C=C(C=N1)C2=NC(=C(C3=C2C(=O)NC3)F)N[C@@H]4CCCC[C@@H]4N.Cl
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
InChIKey
PTCFBXMEFRIEGV-ZVWHLABXSA-N
Chemical Structure
2D Structure
2D structure of TAK-659 Hydrochloride
CAS: 1952251-28-3
CID: 129626432
Formula: C17H22ClFN6O
MW: 380.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight380.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass380.1527652
Monoisotopic Mass380.1527652
Topological Polar Surface Area97.9 Ų
Heavy Atom Count26
Formal Charge0
Complexity508
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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MBS3603056-01TAK-659 hydrochloride
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A21885-25TAK-659 hydrochloride 25mg
A21885-10TAK-659 hydrochloride 10mg
A21885-50TAK-659 hydrochloride 50mg
A21885-100TAK-659 hydrochloride 100mg
A21885-5TAK-659 hydrochloride 5mg
A21885-2TAK-659 hydrochloride 2mg
A21885-1TAK-659 hydrochloride 1mg
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