1-(2-fluoro-5-methylphenyl)-3-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]urea

C23H22FN5O2 — CID 24797378

IUPAC1-(2-fluoro-5-methylphenyl)-3-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
SMILESCOCc1cc(-c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2)c2cnn(C)c2n1
InChIInChI=1S/C23H22FN5O2/c1-14-4-9-20(24)21(10-14)28-23(30)27-16-7-5-15(6-8-16)18-11-17(13-31-3)26-22-19(18)12-25-29(22)2/h4-12H,13H2,1-3H3,(H2,27,28,30)
InChIKeyAVGZPQAQXMDFTB-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.87
Rot. Bonds5

About 1-(2-fluoro-5-methylphenyl)-3-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]urea

1-(2-fluoro-5-methylphenyl)-3-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]urea (PubChem CID 24797378) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-3-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
PubChem CID24797378
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name1-(2-fluoro-5-methylphenyl)-3-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
SMILESCOCc1cc(-c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2)c2cnn(C)c2n1
InChIInChI=1S/C23H22FN5O2/c1-14-4-9-20(24)21(10-14)28-23(30)27-16-7-5-15(6-8-16)18-11-17(13-31-3)26-22-19(18)12-25-29(22)2/h4-12H,13H2,1-3H3,(H2,27,28,30)
InChIKeyAVGZPQAQXMDFTB-UHFFFAOYSA-N
XLogP4.87
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]urea?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]urea (CID 24797378) is 1-(2-fluoro-5-methylphenyl)-3-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]urea.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-3-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]urea?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]urea is COCc1cc(-c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2)c2cnn(C)c2n1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-3-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]urea?
The InChIKey is AVGZPQAQXMDFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-14-4-9-20(24)21(10-14)28-23(30)27-16-7-5-15(6-8-16)18-11-17(13-31-3)26-22-19(18)12-25-29(22)2/h4-12H,13H2,1-3H3,(H2,27,28,30).
What are the key properties of 1-(2-fluoro-5-methylphenyl)-3-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]urea?
1-(2-fluoro-5-methylphenyl)-3-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]urea has a molecular weight of 419.46 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-3-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]urea is sourced from PubChem (CID 24797378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).