4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one

C20H19FN6O2 — CID 134438526

IUPAC4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(F)cccc1Nc1cc(Nc2ccc(C)cn2)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C20H19FN6O2/c1-11-7-8-15(22-10-11)24-16-9-14(17-19(25-16)26-27(2)20(17)28)23-13-6-4-5-12(21)18(13)29-3/h4-10H,1-3H3,(H3,22,23,24,25,26)
InChIKeyIRKAFHJLPGGFGK-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.60
Rot. Bonds5

About 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one

4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438526) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID134438526
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(F)cccc1Nc1cc(Nc2ccc(C)cn2)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C20H19FN6O2/c1-11-7-8-15(22-10-11)24-16-9-14(17-19(25-16)26-27(2)20(17)28)23-13-6-4-5-12(21)18(13)29-3/h4-10H,1-3H3,(H3,22,23,24,25,26)
InChIKeyIRKAFHJLPGGFGK-UHFFFAOYSA-N
XLogP3.60
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438526) is 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one is COc1c(F)cccc1Nc1cc(Nc2ccc(C)cn2)nc2[nH]n(C)c(=O)c12.
What is the InChIKey of 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is IRKAFHJLPGGFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-11-7-8-15(22-10-11)24-16-9-14(17-19(25-16)26-27(2)20(17)28)23-13-6-4-5-12(21)18(13)29-3/h4-10H,1-3H3,(H3,22,23,24,25,26).
What are the key properties of 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 394.41 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).