4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine

C24H24F2N6O — CID 42807757

IUPAC4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccc(-c2nc(N3CCC(C)CC3)nc3nn(-c4cccc(F)c4)c(N)c23)c(F)c1
InChIInChI=1S/C24H24F2N6O/c1-14-8-10-31(11-9-14)24-28-21(18-7-6-17(33-2)13-19(18)26)20-22(27)32(30-23(20)29-24)16-5-3-4-15(25)12-16/h3-7,12-14H,8-11,27H2,1-2H3
InChIKeyWVMRAVVGXYQCHQ-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.59
Rot. Bonds4

About 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine

4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42807757) has the molecular formula C24H24F2N6O and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42807757
Molecular FormulaC24H24F2N6O
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccc(-c2nc(N3CCC(C)CC3)nc3nn(-c4cccc(F)c4)c(N)c23)c(F)c1
InChIInChI=1S/C24H24F2N6O/c1-14-8-10-31(11-9-14)24-28-21(18-7-6-17(33-2)13-19(18)26)20-22(27)32(30-23(20)29-24)16-5-3-4-15(25)12-16/h3-7,12-14H,8-11,27H2,1-2H3
InChIKeyWVMRAVVGXYQCHQ-UHFFFAOYSA-N
XLogP4.59
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42807757) is 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine is COc1ccc(-c2nc(N3CCC(C)CC3)nc3nn(-c4cccc(F)c4)c(N)c23)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is WVMRAVVGXYQCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O/c1-14-8-10-31(11-9-14)24-28-21(18-7-6-17(33-2)13-19(18)26)20-22(27)32(30-23(20)29-24)16-5-3-4-15(25)12-16/h3-7,12-14H,8-11,27H2,1-2H3.
What are the key properties of 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 450.49 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42807757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).