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

C24H24N8O2 — CID 121432948

IUPAC4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3-methyl-2-pyridinyl]piperazin-2-one
SMILESCc1cc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cnc1N1CCNC(=O)C1
InChIInChI=1S/C24H24N8O2/c1-15-9-17(11-26-22(15)31-7-6-25-21(33)13-31)19-12-28-24(32-14-29-30-23(19)32)27-10-16-3-2-4-20-18(16)5-8-34-20/h2-4,9,11-12,14H,5-8,10,13H2,1H3,(H,25,33)(H,27,28)
InChIKeyMGRZABWUDJKVOB-UHFFFAOYSA-N
MW456.51 g/mol
LogP1.98
Rot. Bonds5

About 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3-methyl-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]-3-methyl-2-pyridinyl]piperazin-2-one (PubChem CID 121432948) has the molecular formula C24H24N8O2 and a molecular weight of 456.51 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]-3-methyl-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]-3-methyl-2-pyridinyl]piperazin-2-one
PubChem CID121432948
Molecular FormulaC24H24N8O2
Molecular Weight456.51 g/mol
Exact Mass456.20
IUPAC Name4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3-methyl-2-pyridinyl]piperazin-2-one
SMILESCc1cc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cnc1N1CCNC(=O)C1
InChIInChI=1S/C24H24N8O2/c1-15-9-17(11-26-22(15)31-7-6-25-21(33)13-31)19-12-28-24(32-14-29-30-23(19)32)27-10-16-3-2-4-20-18(16)5-8-34-20/h2-4,9,11-12,14H,5-8,10,13H2,1H3,(H,25,33)(H,27,28)
InChIKeyMGRZABWUDJKVOB-UHFFFAOYSA-N
XLogP1.98
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 51.98
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]-3-methyl-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]-3-methyl-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]-3-methyl-2-pyridinyl]piperazin-2-one (CID 121432948) is 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3-methyl-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]-3-methyl-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]-3-methyl-2-pyridinyl]piperazin-2-one is Cc1cc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cnc1N1CCNC(=O)C1.
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]-3-methyl-2-pyridinyl]piperazin-2-one?
The InChIKey is MGRZABWUDJKVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O2/c1-15-9-17(11-26-22(15)31-7-6-25-21(33)13-31)19-12-28-24(32-14-29-30-23(19)32)27-10-16-3-2-4-20-18(16)5-8-34-20/h2-4,9,11-12,14H,5-8,10,13H2,1H3,(H,25,33)(H,27,28).
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]-3-methyl-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]-3-methyl-2-pyridinyl]piperazin-2-one has a molecular weight of 456.51 g/mol, XLogP of 1.98, 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]-3-methyl-2-pyridinyl]piperazin-2-one is sourced from PubChem (CID 121432948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).