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Prexasertib dihydrochloride

CAT: 0127-BUP12915-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12915-01Size:5 mg
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CAS Number
1234015-54-3
Synonyms
LY2606368 (dihydrochloride), Prexasertib HCl, LY2606368
Purity
=95%
Smiles
Cl.Cl.COc1cccc(OCCCN)c1-c1cc(Nc2cnc(cn2)C#N)n[nH]1

Chemical Information

Prexasertib dihydrochloride
CAS Number1234015-54-3
PubChem CID46700755
IUPAC Name5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride
Molecular FormulaC18H21Cl2N7O2
Molecular Weight438.3
Topological Polar Surface Area135
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity499
SMILES
COC1=C(C(=CC=C1)OCCCN)C2=CC(=NN2)NC3=NC=C(N=C3)C#N.Cl.Cl
InChI
InChI=1S/C18H19N7O2.2ClH/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17;;/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25);2*1H
InChIKey
KMEIPKXRCJTZBZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Prexasertib dihydrochloride
CAS: 1234015-54-3
CID: 46700755
Formula: C18H21Cl2N7O2
MW: 438.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass437.1133783
Monoisotopic Mass437.1133783
Topological Polar Surface Area135 Ų
Heavy Atom Count29
Formal Charge0
Complexity499
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS3600929-01Prexasertib dihydrochloride
HY-18174A-01Prexasertib (dihydrochloride)
A22156-100Prexasertib 2HCl (LY2606368 dihydrochloride) 100mg
A22156-50Prexasertib 2HCl (LY2606368 dihydrochloride) 50mg
A22156-500Prexasertib 2HCl (LY2606368 dihydrochloride) 500mg
A22156-25Prexasertib 2HCl (LY2606368 dihydrochloride) 25mg
A22156-10Prexasertib 2HCl (LY2606368 dihydrochloride) 10mg
A22156-5Prexasertib 2HCl (LY2606368 dihydrochloride) 5mg
A22156-1Prexasertib 2HCl (LY2606368 dihydrochloride) 1mg
A22156-2Prexasertib 2HCl (LY2606368 dihydrochloride) 2mg

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