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HG-9-91-01 100mg

CAT: 0628-A21004-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A21004-100Size:100 mg
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CAS Number
1456858-58-4

Chemical Information

HG-9-91-01

HG-9-91-01 is a member of the class of phenylureas that is a potent inhibitor of salt-inducible kinase 2, a potential target protein for therapy in ovarian cancer. It has a role as a salt-inducible kinase 2 inhibitor and an antineoplastic agent. It is a member of phenylureas, an aminopyrimidine, a N-alkylpiperazine, a N-arylpiperazine, a secondary amino compound and a dimethoxybenzene.

CAS Number1456858-58-4
PubChem CID78357808
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
Molecular FormulaC32H37N7O3
Molecular Weight567.7
XLogP5.3
Topological Polar Surface Area95.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count42
Formal Charge0
Complexity825
SMILES
CC1=C(C(=CC=C1)C)NC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC=NC(=C3)NC4=CC=C(C=C4)N5CCN(CC5)C
InChI
InChI=1S/C32H37N7O3/c1-22-7-6-8-23(2)31(22)36-32(40)39(27-14-13-26(41-4)19-28(27)42-5)30-20-29(33-21-34-30)35-24-9-11-25(12-10-24)38-17-15-37(3)16-18-38/h6-14,19-21H,15-18H2,1-5H3,(H,36,40)(H,33,34,35)
InChIKey
UYUHRKLITDJEHB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of HG-9-91-01
CAS: 1456858-58-4
CID: 78357808
Formula: C32H37N7O3
MW: 567.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight567.7
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass567.29578807
Monoisotopic Mass567.29578807
Topological Polar Surface Area95.1 Ų
Heavy Atom Count42
Formal Charge0
Complexity825
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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