4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazin-2-one

C23H22N8O2 — CID 121432848

IUPAC4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazin-2-one
SMILESO=C1CN(c2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)CCN1
InChIInChI=1S/C23H22N8O2/c32-21-13-30(8-7-24-21)20-5-4-16(10-25-20)18-12-27-23(31-14-28-29-22(18)31)26-11-15-2-1-3-19-17(15)6-9-33-19/h1-5,10,12,14H,6-9,11,13H2,(H,24,32)(H,26,27)
InChIKeyCJYTYLFWFWRYEO-UHFFFAOYSA-N
MW442.48 g/mol
LogP1.67
Rot. Bonds5

About 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazin-2-one

4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazin-2-one (PubChem CID 121432848) has the molecular formula C23H22N8O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazin-2-one.

Molecular Properties

Compound Name4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazin-2-one
PubChem CID121432848
Molecular FormulaC23H22N8O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazin-2-one
SMILESO=C1CN(c2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)CCN1
InChIInChI=1S/C23H22N8O2/c32-21-13-30(8-7-24-21)20-5-4-16(10-25-20)18-12-27-23(31-14-28-29-22(18)31)26-11-15-2-1-3-19-17(15)6-9-33-19/h1-5,10,12,14H,6-9,11,13H2,(H,24,32)(H,26,27)
InChIKeyCJYTYLFWFWRYEO-UHFFFAOYSA-N
XLogP1.67
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazin-2-one?
The IUPAC name of 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazin-2-one (CID 121432848) is 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazin-2-one.
What is the SMILES notation for 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazin-2-one?
The canonical SMILES for 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazin-2-one is O=C1CN(c2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)CCN1.
What is the InChIKey of 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazin-2-one?
The InChIKey is CJYTYLFWFWRYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2/c32-21-13-30(8-7-24-21)20-5-4-16(10-25-20)18-12-27-23(31-14-28-29-22(18)31)26-11-15-2-1-3-19-17(15)6-9-33-19/h1-5,10,12,14H,6-9,11,13H2,(H,24,32)(H,26,27).
What are the key properties of 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazin-2-one?
4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazin-2-one has a molecular weight of 442.48 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazin-2-one is sourced from PubChem (CID 121432848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).