1-(5-butoxy-2-fluorophenyl)-3-methyl-8-(pyridin-2-ylamino)-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one

C25H23FN6O2 — CID 137093066

IUPAC1-(5-butoxy-2-fluorophenyl)-3-methyl-8-(pyridin-2-ylamino)-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one
SMILESCCCCOc1ccc(F)c(-n2nc(C)c3c(=O)[nH]c4ccc(Nc5ccccn5)nc4c32)c1
InChIInChI=1S/C25H23FN6O2/c1-3-4-13-34-16-8-9-17(26)19(14-16)32-24-22(15(2)31-32)25(33)28-18-10-11-21(30-23(18)24)29-20-7-5-6-12-27-20/h5-12,14H,3-4,13H2,1-2H3,(H,28,33)(H,27,29,30)
InChIKeySFIZQWYZYMPKTG-UHFFFAOYSA-N
MW458.50 g/mol
LogP5.03
Rot. Bonds7

About 1-(5-butoxy-2-fluorophenyl)-3-methyl-8-(pyridin-2-ylamino)-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one

1-(5-butoxy-2-fluorophenyl)-3-methyl-8-(pyridin-2-ylamino)-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one (PubChem CID 137093066) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 1-(5-butoxy-2-fluorophenyl)-3-methyl-8-(pyridin-2-ylamino)-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one.

Molecular Properties

Compound Name1-(5-butoxy-2-fluorophenyl)-3-methyl-8-(pyridin-2-ylamino)-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one
PubChem CID137093066
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name1-(5-butoxy-2-fluorophenyl)-3-methyl-8-(pyridin-2-ylamino)-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one
SMILESCCCCOc1ccc(F)c(-n2nc(C)c3c(=O)[nH]c4ccc(Nc5ccccn5)nc4c32)c1
InChIInChI=1S/C25H23FN6O2/c1-3-4-13-34-16-8-9-17(26)19(14-16)32-24-22(15(2)31-32)25(33)28-18-10-11-21(30-23(18)24)29-20-7-5-6-12-27-20/h5-12,14H,3-4,13H2,1-2H3,(H,28,33)(H,27,29,30)
InChIKeySFIZQWYZYMPKTG-UHFFFAOYSA-N
XLogP5.03
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(5-butoxy-2-fluorophenyl)-3-methyl-8-(pyridin-2-ylamino)-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one?
The IUPAC name of 1-(5-butoxy-2-fluorophenyl)-3-methyl-8-(pyridin-2-ylamino)-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one (CID 137093066) is 1-(5-butoxy-2-fluorophenyl)-3-methyl-8-(pyridin-2-ylamino)-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one.
What is the SMILES notation for 1-(5-butoxy-2-fluorophenyl)-3-methyl-8-(pyridin-2-ylamino)-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one?
The canonical SMILES for 1-(5-butoxy-2-fluorophenyl)-3-methyl-8-(pyridin-2-ylamino)-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one is CCCCOc1ccc(F)c(-n2nc(C)c3c(=O)[nH]c4ccc(Nc5ccccn5)nc4c32)c1.
What is the InChIKey of 1-(5-butoxy-2-fluorophenyl)-3-methyl-8-(pyridin-2-ylamino)-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one?
The InChIKey is SFIZQWYZYMPKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-3-4-13-34-16-8-9-17(26)19(14-16)32-24-22(15(2)31-32)25(33)28-18-10-11-21(30-23(18)24)29-20-7-5-6-12-27-20/h5-12,14H,3-4,13H2,1-2H3,(H,28,33)(H,27,29,30).
What are the key properties of 1-(5-butoxy-2-fluorophenyl)-3-methyl-8-(pyridin-2-ylamino)-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one?
1-(5-butoxy-2-fluorophenyl)-3-methyl-8-(pyridin-2-ylamino)-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one has a molecular weight of 458.50 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butoxy-2-fluorophenyl)-3-methyl-8-(pyridin-2-ylamino)-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one is sourced from PubChem (CID 137093066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).