4-[5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine

C26H26FN5O2S — CID 59641275

IUPAC4-[5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
SMILESCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(CS(=O)(=O)Cc2ccccc2)CC3)n1
InChIInChI=1S/C26H26FN5O2S/c1-2-28-26-29-15-14-22(30-26)25-24(19-8-10-20(27)11-9-19)31-23-13-12-21(32(23)25)17-35(33,34)16-18-6-4-3-5-7-18/h3-11,14-15,21H,2,12-13,16-17H2,1H3,(H,28,29,30)
InChIKeyOOSITFFTMDGFDM-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.68
Rot. Bonds8

About 4-[5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine

4-[5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine (PubChem CID 59641275) has the molecular formula C26H26FN5O2S and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-[5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
PubChem CID59641275
Molecular FormulaC26H26FN5O2S
Molecular Weight491.59 g/mol
Exact Mass491.18
IUPAC Name4-[5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
SMILESCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(CS(=O)(=O)Cc2ccccc2)CC3)n1
InChIInChI=1S/C26H26FN5O2S/c1-2-28-26-29-15-14-22(30-26)25-24(19-8-10-20(27)11-9-19)31-23-13-12-21(32(23)25)17-35(33,34)16-18-6-4-3-5-7-18/h3-11,14-15,21H,2,12-13,16-17H2,1H3,(H,28,29,30)
InChIKeyOOSITFFTMDGFDM-UHFFFAOYSA-N
XLogP4.68
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine?
The IUPAC name of 4-[5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine (CID 59641275) is 4-[5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine.
What is the SMILES notation for 4-[5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine?
The canonical SMILES for 4-[5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine is CCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(CS(=O)(=O)Cc2ccccc2)CC3)n1.
What is the InChIKey of 4-[5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine?
The InChIKey is OOSITFFTMDGFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2S/c1-2-28-26-29-15-14-22(30-26)25-24(19-8-10-20(27)11-9-19)31-23-13-12-21(32(23)25)17-35(33,34)16-18-6-4-3-5-7-18/h3-11,14-15,21H,2,12-13,16-17H2,1H3,(H,28,29,30).
What are the key properties of 4-[5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine?
4-[5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine has a molecular weight of 491.59 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine is sourced from PubChem (CID 59641275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).