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Aurora A Inhibitor I

CAT: 0607-A4126-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-A4126-50Size:50 mg
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Description
Aurora A inhibitor
CAS Number
1158838-45-9
Product Name Alternative
N-(2-chlorophenyl)-4-[[2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]benzamide
Field of Research
Cell Cycle Checkpoint Aurora Kinase Chromatin Epigenetics Aurora Kinase
Purity
0.9883
Form
A solid
Solubility
≥29.4 mg/mL in DMSO; insoluble in H2O; insoluble in EtOH
Smiles
CCN1CCN(CC1)C(=O)CC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5Cl)F
Molecular Formula
C31H31ClFN7O2
Molecular Weight
588.07
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

2,4-Bisanilinopyrimidine, 10

N-(2-chlorophenyl)-4-[[2-[4-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]anilino]-5-fluoro-4-pyrimidinyl]amino]benzamide is a member of benzamides.

CAS Number1158838-45-9
PubChem CID44139710
IUPAC NameN-(2-chlorophenyl)-4-[[2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]benzamide
Molecular FormulaC31H31ClFN7O2
Molecular Weight588.1
XLogP5.1
Topological Polar Surface Area102
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity862
SMILES
CCN1CCN(CC1)C(=O)CC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5Cl)F
InChI
InChI=1S/C31H31ClFN7O2/c1-2-39-15-17-40(18-16-39)28(41)19-21-7-11-24(12-8-21)36-31-34-20-26(33)29(38-31)35-23-13-9-22(10-14-23)30(42)37-27-6-4-3-5-25(27)32/h3-14,20H,2,15-19H2,1H3,(H,37,42)(H2,34,35,36,38)
InChIKey
AKSIZPIFQAYJGF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4-Bisanilinopyrimidine, 10
CAS: 1158838-45-9
CID: 44139710
Formula: C31H31ClFN7O2
MW: 588.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight588.1
XLogP35.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass587.2211791
Monoisotopic Mass587.2211791
Topological Polar Surface Area102 Ų
Heavy Atom Count42
Formal Charge0
Complexity862
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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