ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-7,9-dihydropurine-6-carboxylate

C21H16FN7O3 — CID 66613645

IUPACethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-7,9-dihydropurine-6-carboxylate
SMILESCCOC(=O)c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(=O)[nH]c12
InChIInChI=1S/C21H16FN7O3/c1-2-32-20(30)16-15-18(27-21(31)25-15)26-17(24-16)14-12-7-5-9-23-19(12)29(28-14)10-11-6-3-4-8-13(11)22/h3-9H,2,10H2,1H3,(H2,24,25,26,27,31)
InChIKeyBKUDFGVICNIEPP-UHFFFAOYSA-N
MW433.40 g/mol
LogP2.42
Rot. Bonds5

About ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-7,9-dihydropurine-6-carboxylate

ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-7,9-dihydropurine-6-carboxylate (PubChem CID 66613645) has the molecular formula C21H16FN7O3 and a molecular weight of 433.40 g/mol. Its IUPAC name is ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-7,9-dihydropurine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-7,9-dihydropurine-6-carboxylate
PubChem CID66613645
Molecular FormulaC21H16FN7O3
Molecular Weight433.40 g/mol
Exact Mass433.13
IUPAC Nameethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-7,9-dihydropurine-6-carboxylate
SMILESCCOC(=O)c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(=O)[nH]c12
InChIInChI=1S/C21H16FN7O3/c1-2-32-20(30)16-15-18(27-21(31)25-15)26-17(24-16)14-12-7-5-9-23-19(12)29(28-14)10-11-6-3-4-8-13(11)22/h3-9H,2,10H2,1H3,(H2,24,25,26,27,31)
InChIKeyBKUDFGVICNIEPP-UHFFFAOYSA-N
XLogP2.42
TPSA131.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-7,9-dihydropurine-6-carboxylate?
The IUPAC name of ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-7,9-dihydropurine-6-carboxylate (CID 66613645) is ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-7,9-dihydropurine-6-carboxylate.
What is the SMILES notation for ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-7,9-dihydropurine-6-carboxylate?
The canonical SMILES for ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-7,9-dihydropurine-6-carboxylate is CCOC(=O)c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(=O)[nH]c12.
What is the InChIKey of ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-7,9-dihydropurine-6-carboxylate?
The InChIKey is BKUDFGVICNIEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O3/c1-2-32-20(30)16-15-18(27-21(31)25-15)26-17(24-16)14-12-7-5-9-23-19(12)29(28-14)10-11-6-3-4-8-13(11)22/h3-9H,2,10H2,1H3,(H2,24,25,26,27,31).
What are the key properties of ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-7,9-dihydropurine-6-carboxylate?
ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-7,9-dihydropurine-6-carboxylate has a molecular weight of 433.40 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-8-oxo-7,9-dihydropurine-6-carboxylate is sourced from PubChem (CID 66613645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).