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BMS-599626 Hydrochloride

CAT: 0607-A3252-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0607-A3252-100Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
EGFR/HER2 inhibitor,potent and selective
CAS Number
873837-23-1
Product Name Alternative
[(3S)-morpholin-3-yl]methyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate;hydrochloride
Sequence
AC480;BMS-599626 HCl;BMS599626;BMS 599626;AC-480
Field of Research
Tyrosine Kinase HER2
Purity
0.9958
Solubility
≥29.05 mg/mL in DMSO; insoluble in EtOH; insoluble in H2O
Smiles
CC1=C2C(=NC=NN2C=C1NC(=O)OCC3COCCN3)NC4=CC5=C(C=C4)N(N=C5)CC6=CC(=CC=C6)F.Cl
Molecular Formula
C27H28ClFN8O3
Molecular Weight
567.01
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

BMS-599626 Hydrochloride
CAS Number873837-23-1
PubChem CID46930994
IUPAC Name[(3S)-morpholin-3-yl]methyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate;hydrochloride
Molecular FormulaC27H28ClFN8O3
Molecular Weight567.0
Topological Polar Surface Area120
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity828
SMILES
CC1=C2C(=NC=NN2C=C1NC(=O)OC[C@@H]3COCCN3)NC4=CC5=C(C=C4)N(N=C5)CC6=CC(=CC=C6)F.Cl
InChI
InChI=1S/C27H27FN8O3.ClH/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18;/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33);1H/t22-;/m0./s1
InChIKey
COUSSRGSHIJMMN-FTBISJDPSA-N
Chemical Structure
2D Structure
2D structure of BMS-599626 Hydrochloride
CAS: 873837-23-1
CID: 46930994
Formula: C27H28ClFN8O3
MW: 567.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight567.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass566.1956926
Monoisotopic Mass566.1956926
Topological Polar Surface Area120 Ų
Heavy Atom Count40
Formal Charge0
Complexity828
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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