2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C22H26N4O2 — CID 3924611

IUPAC2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc2occ(CC(=O)N3CCN(c4ncccn4)CC3)c2cc1C(C)C
InChIInChI=1S/C22H26N4O2/c1-15(2)18-13-19-17(14-28-20(19)11-16(18)3)12-21(27)25-7-9-26(10-8-25)22-23-5-4-6-24-22/h4-6,11,13-15H,7-10,12H2,1-3H3
InChIKeyDUHPNOLVLOSPJG-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.55
Rot. Bonds4

About 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 3924611) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID3924611
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc2occ(CC(=O)N3CCN(c4ncccn4)CC3)c2cc1C(C)C
InChIInChI=1S/C22H26N4O2/c1-15(2)18-13-19-17(14-28-20(19)11-16(18)3)12-21(27)25-7-9-26(10-8-25)22-23-5-4-6-24-22/h4-6,11,13-15H,7-10,12H2,1-3H3
InChIKeyDUHPNOLVLOSPJG-UHFFFAOYSA-N
XLogP3.55
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylidenepiperidin-1-yl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone
CID 56537953
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone
CID 55566568
2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 33461193
1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 60607197
1-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone
CID 99783135
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 55339010
2-[4-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]morpholin-2-yl]acetic acid
CID 119248557
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide
CID 52760830
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110773513
2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-[3-(2-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 126805862
N-methyl-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 56510652
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 24635319

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 3924611) is 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1cc2occ(CC(=O)N3CCN(c4ncccn4)CC3)c2cc1C(C)C.
What is the InChIKey of 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is DUHPNOLVLOSPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-15(2)18-13-19-17(14-28-20(19)11-16(18)3)12-21(27)25-7-9-26(10-8-25)22-23-5-4-6-24-22/h4-6,11,13-15H,7-10,12H2,1-3H3.
What are the key properties of 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 378.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3924611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).