2-(1-methylpiperidin-4-yl)oxy-N-[(1S)-1-naphthalen-1-ylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C26H32N6O — CID 71731503

IUPAC2-(1-methylpiperidin-4-yl)oxy-N-[(1S)-1-naphthalen-1-ylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC(C)c1cnn2c(N[C@@H](C)c3cccc4ccccc34)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C26H32N6O/c1-17(2)23-16-27-32-24(23)29-26(33-20-12-14-31(4)15-13-20)30-25(32)28-18(3)21-11-7-9-19-8-5-6-10-22(19)21/h5-11,16-18,20H,12-15H2,1-4H3,(H,28,29,30)/t18-/m0/s1
InChIKeyXUEQLDFZSKPJBC-SFHVURJKSA-N
MW444.58 g/mol
LogP5.05
Rot. Bonds6

About 2-(1-methylpiperidin-4-yl)oxy-N-[(1S)-1-naphthalen-1-ylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

2-(1-methylpiperidin-4-yl)oxy-N-[(1S)-1-naphthalen-1-ylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 71731503) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)oxy-N-[(1S)-1-naphthalen-1-ylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)oxy-N-[(1S)-1-naphthalen-1-ylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID71731503
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name2-(1-methylpiperidin-4-yl)oxy-N-[(1S)-1-naphthalen-1-ylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC(C)c1cnn2c(N[C@@H](C)c3cccc4ccccc34)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C26H32N6O/c1-17(2)23-16-27-32-24(23)29-26(33-20-12-14-31(4)15-13-20)30-25(32)28-18(3)21-11-7-9-19-8-5-6-10-22(19)21/h5-11,16-18,20H,12-15H2,1-4H3,(H,28,29,30)/t18-/m0/s1
InChIKeyXUEQLDFZSKPJBC-SFHVURJKSA-N
XLogP5.05
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)oxy-N-[(1S)-1-naphthalen-1-ylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of 2-(1-methylpiperidin-4-yl)oxy-N-[(1S)-1-naphthalen-1-ylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 71731503) is 2-(1-methylpiperidin-4-yl)oxy-N-[(1S)-1-naphthalen-1-ylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)oxy-N-[(1S)-1-naphthalen-1-ylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)oxy-N-[(1S)-1-naphthalen-1-ylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is CC(C)c1cnn2c(N[C@@H](C)c3cccc4ccccc34)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)oxy-N-[(1S)-1-naphthalen-1-ylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is XUEQLDFZSKPJBC-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32N6O/c1-17(2)23-16-27-32-24(23)29-26(33-20-12-14-31(4)15-13-20)30-25(32)28-18(3)21-11-7-9-19-8-5-6-10-22(19)21/h5-11,16-18,20H,12-15H2,1-4H3,(H,28,29,30)/t18-/m0/s1.
What are the key properties of 2-(1-methylpiperidin-4-yl)oxy-N-[(1S)-1-naphthalen-1-ylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
2-(1-methylpiperidin-4-yl)oxy-N-[(1S)-1-naphthalen-1-ylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 444.58 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)oxy-N-[(1S)-1-naphthalen-1-ylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 71731503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).