1-[(1-methylpiperidin-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C23H24F3N7O — CID 122443093

IUPAC1-[(1-methylpiperidin-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCC(Cn2nc(-c3ccc4nc(OCC(F)(F)F)ccc4c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H24F3N7O/c1-32-8-6-14(7-9-32)11-33-22-19(21(27)28-13-29-22)20(31-33)16-2-4-17-15(10-16)3-5-18(30-17)34-12-23(24,25)26/h2-5,10,13-14H,6-9,11-12H2,1H3,(H2,27,28,29)
InChIKeyJSEHTBRCQXAZDC-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.91
Rot. Bonds5

About 1-[(1-methylpiperidin-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[(1-methylpiperidin-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 122443093) has the molecular formula C23H24F3N7O and a molecular weight of 471.49 g/mol. Its IUPAC name is 1-[(1-methylpiperidin-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[(1-methylpiperidin-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID122443093
Molecular FormulaC23H24F3N7O
Molecular Weight471.49 g/mol
Exact Mass471.20
IUPAC Name1-[(1-methylpiperidin-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCC(Cn2nc(-c3ccc4nc(OCC(F)(F)F)ccc4c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H24F3N7O/c1-32-8-6-14(7-9-32)11-33-22-19(21(27)28-13-29-22)20(31-33)16-2-4-17-15(10-16)3-5-18(30-17)34-12-23(24,25)26/h2-5,10,13-14H,6-9,11-12H2,1H3,(H2,27,28,29)
InChIKeyJSEHTBRCQXAZDC-UHFFFAOYSA-N
XLogP3.91
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpiperidin-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[(1-methylpiperidin-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 122443093) is 1-[(1-methylpiperidin-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[(1-methylpiperidin-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[(1-methylpiperidin-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCC(Cn2nc(-c3ccc4nc(OCC(F)(F)F)ccc4c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[(1-methylpiperidin-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JSEHTBRCQXAZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O/c1-32-8-6-14(7-9-32)11-33-22-19(21(27)28-13-29-22)20(31-33)16-2-4-17-15(10-16)3-5-18(30-17)34-12-23(24,25)26/h2-5,10,13-14H,6-9,11-12H2,1H3,(H2,27,28,29).
What are the key properties of 1-[(1-methylpiperidin-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[(1-methylpiperidin-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 471.49 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpiperidin-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122443093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).