1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C23H27N5OS — CID 40689310

IUPAC1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCSc1cccc(-n2c(C)cc(C(=O)CN3CCN(c4ncccn4)CC3)c2C)c1
InChIInChI=1S/C23H27N5OS/c1-17-14-21(18(2)28(17)19-6-4-7-20(15-19)30-3)22(29)16-26-10-12-27(13-11-26)23-24-8-5-9-25-23/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyDXBYEUWANDAVQV-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.61
Rot. Bonds6

About 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 40689310) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID40689310
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCSc1cccc(-n2c(C)cc(C(=O)CN3CCN(c4ncccn4)CC3)c2C)c1
InChIInChI=1S/C23H27N5OS/c1-17-14-21(18(2)28(17)19-6-4-7-20(15-19)30-3)22(29)16-26-10-12-27(13-11-26)23-24-8-5-9-25-23/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyDXBYEUWANDAVQV-UHFFFAOYSA-N
XLogP3.61
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 40689310) is 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CSc1cccc(-n2c(C)cc(C(=O)CN3CCN(c4ncccn4)CC3)c2C)c1.
What is the InChIKey of 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is DXBYEUWANDAVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-17-14-21(18(2)28(17)19-6-4-7-20(15-19)30-3)22(29)16-26-10-12-27(13-11-26)23-24-8-5-9-25-23/h4-9,14-15H,10-13,16H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 421.57 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 40689310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).