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THZ2

CAT: 0607-A8717-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-A8717-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CDK7 inhibitor
CAS Number
1604810-84-5
Product Name Alternative
(Z)-N-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)-3-((Z)-((E)-4-(dimethylamino)-1-hydroxybut-2-en-1-ylidene)amino)benzimidic acid
Sequence
CDK7-IN-1
Field of Research
Cell Cycle Checkpoint Cyclin-Dependent Kinases Cell Cycle Checkpoint
Purity
0.9808
Form
A solid
Solubility
≥28.3 mg/mL in DMSO; insoluble in H2O; ≥2.96 mg/mL in EtOH with gentle warming and ultrasonic
Smiles
CN(C/C([H])=C([H])/C(O)=N/C1=CC=CC(/C(O)=N/C2=CC(NC3=NC=C(Cl)C(C4=CNC5=CC=CC=C45)=N3)=CC=C2)=C1)C
Molecular Formula
C31H28ClN7O2
Molecular Weight
566.05
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CAS Number1604810-84-5
PubChem CID78357763
IUPAC NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
Molecular FormulaC31H28ClN7O2
Molecular Weight566.1
XLogP4.8
Topological Polar Surface Area115
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity904
SMILES
CN(C)C/C=C/C(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl
InChI
InChI=1S/C31H28ClN7O2/c1-39(2)15-7-14-28(40)35-21-9-5-8-20(16-21)30(41)36-22-10-6-11-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-13-4-3-12-24(25)27/h3-14,16-19,33H,15H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b14-7+
InChIKey
FONRCZUZCHXWBD-VGOFMYFVSA-N
Chemical Structure
2D Structure
2D structure of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CAS: 1604810-84-5
CID: 78357763
Formula: C31H28ClN7O2
MW: 566.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight566.1
XLogP34.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass565.1993009
Monoisotopic Mass565.1993009
Topological Polar Surface Area115 Ų
Heavy Atom Count41
Formal Charge0
Complexity904
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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