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CDK9-IN-8 25mg

CAT: 0628-A20196-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A20196-25Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2105956-51-0

Chemical Information

Cdk9-IN-8
CAS Number2105956-51-0
PubChem CID137628632
IUPAC Name1-N-[4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
Molecular FormulaC31H32FN7O3
Molecular Weight569.6
XLogP5.2
Topological Polar Surface Area121
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count42
Formal Charge0
Complexity987
SMILES
CN(C)C(=O)C1=CC2=CN=C(N=C2N1C3CCCC3)NC4=CC=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F
InChI
InChI=1S/C31H32FN7O3/c1-38(2)27(40)25-17-19-18-33-30(37-26(19)39(25)24-5-3-4-6-24)36-23-13-11-22(12-14-23)35-29(42)31(15-16-31)28(41)34-21-9-7-20(32)8-10-21/h7-14,17-18,24H,3-6,15-16H2,1-2H3,(H,34,41)(H,35,42)(H,33,36,37)
InChIKey
KXUNYNZTSOIXMY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cdk9-IN-8
CAS: 2105956-51-0
CID: 137628632
Formula: C31H32FN7O3
MW: 569.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight569.6
XLogP35.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass569.25506607
Monoisotopic Mass569.25506607
Topological Polar Surface Area121 Ų
Heavy Atom Count42
Formal Charge0
Complexity987
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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