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TAK-960 monohydrochloride

CAT: 0013-GTR19189403-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189403-01Size:10 mg
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Description
TAK-960 monohydrochloride
CAS Number
2108449-45-0
Field of Research
Cell Biology, Epigenetics & Chromatin
Smiles
Cl.COc1cc (C (=O) NC2CCN (C) CC2) c (F) cc1Nc1ncc2N (C) C (=O) C (F) (F) CN (C3CCCC3) c2n1
Molecular Formula
C27H35ClF3N7O3
Molecular Weight
598.07
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

TAK-960 hydrochloride
CAS Number2108449-45-0
PubChem CID91826087
IUPAC Name4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;hydrochloride
Molecular FormulaC27H35ClF3N7O3
Molecular Weight598.1
Topological Polar Surface Area103
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count41
Formal Charge0
Complexity903
SMILES
CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2F)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC.Cl
InChI
InChI=1S/C27H34F3N7O3.ClH/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2;/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34);1H
InChIKey
QZBHDFGFNVMONB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of TAK-960 hydrochloride
CAS: 2108449-45-0
CID: 91826087
Formula: C27H35ClF3N7O3
MW: 598.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight598.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass597.2442002
Monoisotopic Mass597.2442002
Topological Polar Surface Area103 Ų
Heavy Atom Count41
Formal Charge0
Complexity903
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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IJD44945-01Tak-960 monohydrochloride
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