1-[5-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]ethanone

C24H23N5O4S — CID 73345802

IUPAC1-[5-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]ethanone
SMILESCC(=O)c1cc2cc(Nc3nccc(-c4ccc(S(=O)(=O)N5CCNCC5)cc4)n3)ccc2o1
InChIInChI=1S/C24H23N5O4S/c1-16(30)23-15-18-14-19(4-7-22(18)33-23)27-24-26-9-8-21(28-24)17-2-5-20(6-3-17)34(31,32)29-12-10-25-11-13-29/h2-9,14-15,25H,10-13H2,1H3,(H,26,27,28)
InChIKeyYHOHCOLCFPRRMN-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.43
Rot. Bonds6

About 1-[5-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]ethanone

1-[5-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]ethanone (PubChem CID 73345802) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is 1-[5-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]ethanone
PubChem CID73345802
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Name1-[5-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]ethanone
SMILESCC(=O)c1cc2cc(Nc3nccc(-c4ccc(S(=O)(=O)N5CCNCC5)cc4)n3)ccc2o1
InChIInChI=1S/C24H23N5O4S/c1-16(30)23-15-18-14-19(4-7-22(18)33-23)27-24-26-9-8-21(28-24)17-2-5-20(6-3-17)34(31,32)29-12-10-25-11-13-29/h2-9,14-15,25H,10-13H2,1H3,(H,26,27,28)
InChIKeyYHOHCOLCFPRRMN-UHFFFAOYSA-N
XLogP3.43
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]ethanone?
The IUPAC name of 1-[5-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]ethanone (CID 73345802) is 1-[5-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]ethanone.
What is the SMILES notation for 1-[5-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]ethanone?
The canonical SMILES for 1-[5-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]ethanone is CC(=O)c1cc2cc(Nc3nccc(-c4ccc(S(=O)(=O)N5CCNCC5)cc4)n3)ccc2o1.
What is the InChIKey of 1-[5-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]ethanone?
The InChIKey is YHOHCOLCFPRRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-16(30)23-15-18-14-19(4-7-22(18)33-23)27-24-26-9-8-21(28-24)17-2-5-20(6-3-17)34(31,32)29-12-10-25-11-13-29/h2-9,14-15,25H,10-13H2,1H3,(H,26,27,28).
What are the key properties of 1-[5-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]ethanone?
1-[5-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]ethanone has a molecular weight of 477.55 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]ethanone is sourced from PubChem (CID 73345802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).