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Methyl-dihydropurinone

CAT: 0572-TRC-M226215-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M226215-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1361569-18-7
Hazard Statement
No Data Available
Smiles
CN1C(=O)Nc2nc(nc(N)c12)c3nn(Cc4ccccc4F)c5ncccc35
Molecular Formula
C19 H15 F N8 O
Molecular Weight
390.374
InChI
InChI=1S/C19H15FN8O/c1-27-14-15(21)23-16(24-17(14)25-19(27)29)13-11-6-4-8-22-18(11)28(26-13)9-10-5-2-3-7-12(10)20/h2-8H,9H2,1H3,(H3,21,23,24,25,29)
Additionnal Information
IUPAC name: 6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-7-methyl-9H-purin-8-one
Shipping Conditions
Room Temperature

Chemical Information

6-Amino-2-(1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-7H-purin-8(9H)-one
CAS Number1361569-18-7
PubChem CID66614136
IUPAC Name6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-9H-purin-8-one
Molecular FormulaC19H15FN8O
Molecular Weight390.4
XLogP1.3
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity625
SMILES
CN1C2=C(N=C(N=C2NC1=O)C3=NN(C4=C3C=CC=N4)CC5=CC=CC=C5F)N
InChI
InChI=1S/C19H15FN8O/c1-27-14-15(21)23-16(24-17(14)25-19(27)29)13-11-6-4-8-22-18(11)28(26-13)9-10-5-2-3-7-12(10)20/h2-8H,9H2,1H3,(H3,21,23,24,25,29)
InChIKey
CAIIQYLLHWTWLI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Amino-2-(1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-7H-purin-8(9H)-one
CAS: 1361569-18-7
CID: 66614136
Formula: C19H15FN8O
MW: 390.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.4
XLogP31.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass390.13528529
Monoisotopic Mass390.13528529
Topological Polar Surface Area115 Ų
Heavy Atom Count29
Formal Charge0
Complexity625
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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LEC56918-01Methyl-dihydropurinone
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