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TM N1324 25mg

CAT: 0628-A17038-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A17038-25Size:25 mg
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CAS Number
1144477-35-9

Chemical Information

4-(2-chloro-4-fluorophenyl)-3-methyl-1-(9H-purin-6-yl)-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
CAS Number1144477-35-9
PubChem CID135634901
IUPAC Name4-(2-chloro-4-fluorophenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
Molecular FormulaC18H13ClFN7O
Molecular Weight397.8
XLogP2.5
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity614
SMILES
CC1=NN(C2=C1C(CC(=O)N2)C3=C(C=C(C=C3)F)Cl)C4=NC=NC5=C4NC=N5
InChI
InChI=1S/C18H13ClFN7O/c1-8-14-11(10-3-2-9(20)4-12(10)19)5-13(28)25-17(14)27(26-8)18-15-16(22-6-21-15)23-7-24-18/h2-4,6-7,11H,5H2,1H3,(H,25,28)(H,21,22,23,24)
InChIKey
CYQNVXRIWKKWQG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(2-chloro-4-fluorophenyl)-3-methyl-1-(9H-purin-6-yl)-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
CAS: 1144477-35-9
CID: 135634901
Formula: C18H13ClFN7O
MW: 397.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.8
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass397.0854139
Monoisotopic Mass397.0854139
Topological Polar Surface Area101 Ų
Heavy Atom Count28
Formal Charge0
Complexity614
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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