1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea

C20H17FN6O — CID 11710567

IUPAC1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3ccnc4n[nH]c(N)c34)cc2)c1
InChIInChI=1S/C20H17FN6O/c1-11-2-7-15(21)16(10-11)25-20(28)24-13-5-3-12(4-6-13)14-8-9-23-19-17(14)18(22)26-27-19/h2-10H,1H3,(H2,24,25,28)(H3,22,23,26,27)
InChIKeyXBIBNHNLAZMICE-UHFFFAOYSA-N
MW376.40 g/mol
LogP4.30
Rot. Bonds3

About 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea

1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 11710567) has the molecular formula C20H17FN6O and a molecular weight of 376.40 g/mol. Its IUPAC name is 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID11710567
Molecular FormulaC20H17FN6O
Molecular Weight376.40 g/mol
Exact Mass376.14
IUPAC Name1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3ccnc4n[nH]c(N)c34)cc2)c1
InChIInChI=1S/C20H17FN6O/c1-11-2-7-15(21)16(10-11)25-20(28)24-13-5-3-12(4-6-13)14-8-9-23-19-17(14)18(22)26-27-19/h2-10H,1H3,(H2,24,25,28)(H3,22,23,26,27)
InChIKeyXBIBNHNLAZMICE-UHFFFAOYSA-N
XLogP4.30
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 11710567) is 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccnc4n[nH]c(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is XBIBNHNLAZMICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O/c1-11-2-7-15(21)16(10-11)25-20(28)24-13-5-3-12(4-6-13)14-8-9-23-19-17(14)18(22)26-27-19/h2-10H,1H3,(H2,24,25,28)(H3,22,23,26,27).
What are the key properties of 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 376.40 g/mol, XLogP of 4.30, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 11710567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).