Methyl-dihydropurinone

CAT: 0926-LEC56918-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-LEC56918-01Size:25 mg

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CAS Number

1361569-18-7

MDL Number

MFCD31536980

Smiles

CN1C2=C (N=C (N=C2NC1=O) C3=NN (C4=C3C=CC=N4) CC5=CC=CC=C5F) N

Molecular Formula

C19H15FN8O

Molecular Weight

390.4 g/mol

Controlled

Chemical Information

6-Amino-2-(1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-7H-purin-8(9H)-one

CAS Number	1361569-18-7
PubChem CID	66614136
IUPAC Name	6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-9H-purin-8-one
Molecular Formula	C19H15FN8O
Molecular Weight	390.4
XLogP	1.3
Topological Polar Surface Area	115
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	29
Formal Charge	0
Complexity	625

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

CAS: 1361569-18-7

CID: 66614136

Formula: C19H15FN8O

MW: 390.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	390.4
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	390.13528529
Monoisotopic Mass	390.13528529
Topological Polar Surface Area	115 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	625
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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Catalog	Name
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