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TN1

CAT: 0926-PLA47994-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-PLA47994-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
289479-94-3
MDL Number
MFCD30496708
Smiles
CCN1C=NC2=C (N=C (N=C21) NC3CCC (CC3) O) NC4=CC (=CC=C4) NC (=O) C#CC5=CC=C (C=C5) C
Molecular Formula
C29H31N7O2
Molecular Weight
509.6 g/mol
Controlled
No

Chemical Information

N-[3-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide
CAS Number289479-94-3
PubChem CID69828124
IUPAC NameN-[3-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide
Molecular FormulaC29H31N7O2
Molecular Weight509.6
XLogP5
Topological Polar Surface Area117
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity842
SMILES
CCN1C=NC2=C(N=C(N=C21)NC3CCC(CC3)O)NC4=CC(=CC=C4)NC(=O)C#CC5=CC=C(C=C5)C
InChI
InChI=1S/C29H31N7O2/c1-3-36-18-30-26-27(34-29(35-28(26)36)33-21-12-14-24(37)15-13-21)32-23-6-4-5-22(17-23)31-25(38)16-11-20-9-7-19(2)8-10-20/h4-10,17-18,21,24,37H,3,12-15H2,1-2H3,(H,31,38)(H2,32,33,34,35)
InChIKey
QPFYQTIUHLNNSI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[3-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide
CAS: 289479-94-3
CID: 69828124
Formula: C29H31N7O2
MW: 509.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight509.6
XLogP35
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass509.25392326
Monoisotopic Mass509.25392326
Topological Polar Surface Area117 Ų
Heavy Atom Count38
Formal Charge0
Complexity842
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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