1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(4-fluorophenyl)urea

C23H23FN6O — CID 11661687

IUPAC1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(4-fluorophenyl)urea
SMILESCC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)c2c(N)[nH]nc2n1
InChIInChI=1S/C23H23FN6O/c1-23(2,3)18-12-17(19-20(25)29-30-21(19)28-18)13-4-8-15(9-5-13)26-22(31)27-16-10-6-14(24)7-11-16/h4-12H,1-3H3,(H2,26,27,31)(H3,25,28,29,30)
InChIKeyZUBFWBNOSRFINZ-UHFFFAOYSA-N
MW418.48 g/mol
LogP5.29
Rot. Bonds3

About 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(4-fluorophenyl)urea

1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(4-fluorophenyl)urea (PubChem CID 11661687) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(4-fluorophenyl)urea
PubChem CID11661687
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(4-fluorophenyl)urea
SMILESCC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)c2c(N)[nH]nc2n1
InChIInChI=1S/C23H23FN6O/c1-23(2,3)18-12-17(19-20(25)29-30-21(19)28-18)13-4-8-15(9-5-13)26-22(31)27-16-10-6-14(24)7-11-16/h4-12H,1-3H3,(H2,26,27,31)(H3,25,28,29,30)
InChIKeyZUBFWBNOSRFINZ-UHFFFAOYSA-N
XLogP5.29
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2,5-difluorophenyl)urea;1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluorophenyl)urea
CID 67547356
1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-cyclopentylurea
CID 58751685
1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 59592733
1-[4-(6-tert-butyl-3-ethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea
CID 143263084
1-[4-(6-tert-butyl-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-(4-methylphenyl)urea
CID 24857591
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]acetamide
CID 143593560
N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide
CID 24896714
1-[4-(6-tert-butyl-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-(2,5-dimethylphenyl)urea
CID 59592813
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea
CID 11602733
1-[4-[3-amino-6-tert-butyl-1-(2-hydroxyethyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 59592731
1-(3-benzylphenyl)-3-[4-(6-tert-butyl-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl]urea
CID 24857487

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(4-fluorophenyl)urea (CID 11661687) is 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(4-fluorophenyl)urea is CC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)c2c(N)[nH]nc2n1.
What is the InChIKey of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is ZUBFWBNOSRFINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-23(2,3)18-12-17(19-20(25)29-30-21(19)28-18)13-4-8-15(9-5-13)26-22(31)27-16-10-6-14(24)7-11-16/h4-12H,1-3H3,(H2,26,27,31)(H3,25,28,29,30).
What are the key properties of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(4-fluorophenyl)urea?
1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 418.48 g/mol, XLogP of 5.29, 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-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 11661687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).