1-[4-[2-(4-amino-3-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]piperidin-1-yl]ethanone

C22H24N8O — CID 177375646

IUPAC1-[4-[2-(4-amino-3-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCn2nc(-c3ccc4nccnc4c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C22H24N8O/c1-14(31)29-9-4-15(5-10-29)6-11-30-22-19(21(23)26-13-27-22)20(28-30)16-2-3-17-18(12-16)25-8-7-24-17/h2-3,7-8,12-13,15H,4-6,9-11H2,1H3,(H2,23,26,27)
InChIKeyRYDIKDLWFDZSKY-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.67
Rot. Bonds4

About 1-[4-[2-(4-amino-3-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]piperidin-1-yl]ethanone

1-[4-[2-(4-amino-3-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]piperidin-1-yl]ethanone (PubChem CID 177375646) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-[4-[2-(4-amino-3-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-amino-3-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]piperidin-1-yl]ethanone
PubChem CID177375646
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name1-[4-[2-(4-amino-3-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCn2nc(-c3ccc4nccnc4c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C22H24N8O/c1-14(31)29-9-4-15(5-10-29)6-11-30-22-19(21(23)26-13-27-22)20(28-30)16-2-3-17-18(12-16)25-8-7-24-17/h2-3,7-8,12-13,15H,4-6,9-11H2,1H3,(H2,23,26,27)
InChIKeyRYDIKDLWFDZSKY-UHFFFAOYSA-N
XLogP2.67
TPSA115.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-amino-3-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(4-amino-3-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]piperidin-1-yl]ethanone (CID 177375646) is 1-[4-[2-(4-amino-3-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-amino-3-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(4-amino-3-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CCn2nc(-c3ccc4nccnc4c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[2-(4-amino-3-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]piperidin-1-yl]ethanone?
The InChIKey is RYDIKDLWFDZSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O/c1-14(31)29-9-4-15(5-10-29)6-11-30-22-19(21(23)26-13-27-22)20(28-30)16-2-3-17-18(12-16)25-8-7-24-17/h2-3,7-8,12-13,15H,4-6,9-11H2,1H3,(H2,23,26,27).
What are the key properties of 1-[4-[2-(4-amino-3-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]piperidin-1-yl]ethanone?
1-[4-[2-(4-amino-3-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]piperidin-1-yl]ethanone has a molecular weight of 416.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-amino-3-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 177375646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).