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Pulrodemstat benzenesulfonate

CAT: 0127-BUP05473-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05473-01Size:2 mg
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CAS Number
2097523-60-7
Synonyms
CC-90011 benzenesulfonate, LSD1-IN-7 benzenesulfonate
Purity
=95%
Smiles
OS(=O)(=O)c1ccccc1.COc1ccc(cc1F)-c1c(nc(N2CCC(N)CC2)n(C)c1=O)-c1ccc(C#N)c(F)c1

Chemical Information

Pulrodemstat besilate

lysine specific demethylase 1 inhibitor

CAS Number2097523-60-7
PubChem CID129096972
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile;benzenesulfonic acid
Molecular FormulaC30H29F2N5O5S
Molecular Weight609.6
Topological Polar Surface Area158
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count43
Formal Charge0
Complexity1040
SMILES
CN1C(=O)C(=C(N=C1N2CCC(CC2)N)C3=CC(=C(C=C3)C#N)F)C4=CC(=C(C=C4)OC)F.C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C24H23F2N5O2.C6H6O3S/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31;7-10(8,9)6-4-2-1-3-5-6/h3-6,11-12,17H,7-10,28H2,1-2H3;1-5H,(H,7,8,9)
InChIKey
AWZCBGWZNHQCIZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pulrodemstat besilate
CAS: 2097523-60-7
CID: 129096972
Formula: C30H29F2N5O5S
MW: 609.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight609.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass609.18574654
Monoisotopic Mass609.18574654
Topological Polar Surface Area158 Ų
Heavy Atom Count43
Formal Charge0
Complexity1040
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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Alternative Products

CatalogName
GTR19177139-01Pulrodemstat benzenesulfonate
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A24339-10Pulrodemstat benzenesulfonate 10mg
A24339-5Pulrodemstat benzenesulfonate 5mg
A24339-100Pulrodemstat benzenesulfonate 100mg
A24339-50Pulrodemstat benzenesulfonate 50mg
T39258-01Pulrodemstat
T39258L-01Pulrodemstat HCl
T11883-01Pulrodemstat Methylbenzenesulfonate
HY-129388Pulrodemstat (Methylbenzenesulfonate)

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