1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone

C20H22N4O2 — CID 91800733

IUPAC1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone
SMILESCNc1cncc(C2CCCN2C(=O)Cc2coc3cc(C)ccc23)n1
InChIInChI=1S/C20H22N4O2/c1-13-5-6-15-14(12-26-18(15)8-13)9-20(25)24-7-3-4-17(24)16-10-22-11-19(21-2)23-16/h5-6,8,10-12,17H,3-4,7,9H2,1-2H3,(H,21,23)
InChIKeyCIJSLPMGMKJPRE-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.48
Rot. Bonds4

About 1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone

1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone (PubChem CID 91800733) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone
PubChem CID91800733
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone
SMILESCNc1cncc(C2CCCN2C(=O)Cc2coc3cc(C)ccc23)n1
InChIInChI=1S/C20H22N4O2/c1-13-5-6-15-14(12-26-18(15)8-13)9-20(25)24-7-3-4-17(24)16-10-22-11-19(21-2)23-16/h5-6,8,10-12,17H,3-4,7,9H2,1-2H3,(H,21,23)
InChIKeyCIJSLPMGMKJPRE-UHFFFAOYSA-N
XLogP3.48
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone?
The IUPAC name of 1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone (CID 91800733) is 1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone is CNc1cncc(C2CCCN2C(=O)Cc2coc3cc(C)ccc23)n1.
What is the InChIKey of 1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone?
The InChIKey is CIJSLPMGMKJPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-13-5-6-15-14(12-26-18(15)8-13)9-20(25)24-7-3-4-17(24)16-10-22-11-19(21-2)23-16/h5-6,8,10-12,17H,3-4,7,9H2,1-2H3,(H,21,23).
What are the key properties of 1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone?
1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone has a molecular weight of 350.42 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 91800733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).