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

C26H26FN5O2S — CID 59640930

IUPAC4-[(5S)-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)nc3n2[C@H](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)/t21-/m0/s1
InChIKeyOOSITFFTMDGFDM-NRFANRHFSA-N
MW491.59 g/mol
LogP4.68
Rot. Bonds8

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

4-[(5S)-5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine (PubChem CID 59640930) has the molecular formula C26H26FN5O2S and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-[(5S)-5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(5S)-5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
PubChem CID59640930
Molecular FormulaC26H26FN5O2S
Molecular Weight491.59 g/mol
Exact Mass491.18
IUPAC Name4-[(5S)-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)nc3n2[C@H](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)/t21-/m0/s1
InChIKeyOOSITFFTMDGFDM-NRFANRHFSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-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-[(5S)-5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine (CID 59640930) is 4-[(5S)-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-[(5S)-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-[(5S)-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)nc3n2[C@H](CS(=O)(=O)Cc2ccccc2)CC3)n1.
What is the InChIKey of 4-[(5S)-5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine?
The InChIKey is OOSITFFTMDGFDM-NRFANRHFSA-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)/t21-/m0/s1.
What are the key properties of 4-[(5S)-5-(benzylsulfonylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine?
4-[(5S)-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-[(5S)-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 59640930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).