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CDK9 inhibitor 2 100mg

CAT: 0628-A15039-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A15039-100Size:100 mg
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CAS Number
1263369-28-3

Chemical Information

Cdk9-IN-2
CAS Number1263369-28-3
PubChem CID49855228
IUPAC Name4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
Molecular FormulaC23H25ClFN5
Molecular Weight425.9
XLogP4.7
Topological Polar Surface Area75.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity518
SMILES
C1CC(CCC1N)NC2=NC=C(C(=C2)C3=NC(=CC=C3)NCC4=CC(=CC=C4)F)Cl
InChI
InChI=1S/C23H25ClFN5/c24-20-14-28-23(29-18-9-7-17(26)8-10-18)12-19(20)21-5-2-6-22(30-21)27-13-15-3-1-4-16(25)11-15/h1-6,11-12,14,17-18H,7-10,13,26H2,(H,27,30)(H,28,29)
InChIKey
XKHXPTSUVPZYDW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cdk9-IN-2
CAS: 1263369-28-3
CID: 49855228
Formula: C23H25ClFN5
MW: 425.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight425.9
XLogP34.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass425.1782517
Monoisotopic Mass425.1782517
Topological Polar Surface Area75.9 Ų
Heavy Atom Count30
Formal Charge0
Complexity518
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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