6-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-7-methyl-9H-purin-8-one

C19H15FN8O2 — CID 56598119

IUPAC6-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-7-methyl-9H-purin-8-one
SMILESCn1c(=O)[nH]c2nc(-c3cc(-c4ncco4)n(Cc4ccccc4F)n3)nc(N)c21
InChIInChI=1S/C19H15FN8O2/c1-27-14-15(21)23-16(24-17(14)25-19(27)29)12-8-13(18-22-6-7-30-18)28(26-12)9-10-4-2-3-5-11(10)20/h2-8H,9H2,1H3,(H3,21,23,24,25,29)
InChIKeyNABKTQMMJSXIOP-UHFFFAOYSA-N
MW406.38 g/mol
LogP1.94
Rot. Bonds4

About 6-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-7-methyl-9H-purin-8-one

6-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-7-methyl-9H-purin-8-one (PubChem CID 56598119) has the molecular formula C19H15FN8O2 and a molecular weight of 406.38 g/mol. Its IUPAC name is 6-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-7-methyl-9H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-7-methyl-9H-purin-8-one
PubChem CID56598119
Molecular FormulaC19H15FN8O2
Molecular Weight406.38 g/mol
Exact Mass406.13
IUPAC Name6-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-7-methyl-9H-purin-8-one
SMILESCn1c(=O)[nH]c2nc(-c3cc(-c4ncco4)n(Cc4ccccc4F)n3)nc(N)c21
InChIInChI=1S/C19H15FN8O2/c1-27-14-15(21)23-16(24-17(14)25-19(27)29)12-8-13(18-22-6-7-30-18)28(26-12)9-10-4-2-3-5-11(10)20/h2-8H,9H2,1H3,(H3,21,23,24,25,29)
InChIKeyNABKTQMMJSXIOP-UHFFFAOYSA-N
XLogP1.94
TPSA133.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-7-methyl-9H-purin-8-one?
The IUPAC name of 6-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-7-methyl-9H-purin-8-one (CID 56598119) is 6-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-7-methyl-9H-purin-8-one.
What is the SMILES notation for 6-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-7-methyl-9H-purin-8-one?
The canonical SMILES for 6-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-7-methyl-9H-purin-8-one is Cn1c(=O)[nH]c2nc(-c3cc(-c4ncco4)n(Cc4ccccc4F)n3)nc(N)c21.
What is the InChIKey of 6-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-7-methyl-9H-purin-8-one?
The InChIKey is NABKTQMMJSXIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN8O2/c1-27-14-15(21)23-16(24-17(14)25-19(27)29)12-8-13(18-22-6-7-30-18)28(26-12)9-10-4-2-3-5-11(10)20/h2-8H,9H2,1H3,(H3,21,23,24,25,29).
What are the key properties of 6-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-7-methyl-9H-purin-8-one?
6-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-7-methyl-9H-purin-8-one has a molecular weight of 406.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-7-methyl-9H-purin-8-one is sourced from PubChem (CID 56598119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).