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

C31H37FN6O2 — CID 59640871

IUPAC4-[(5S)-5-[[(3-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-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](CN(CCOC)Cc2cccc(OCC)c2)CC3)n1
InChIInChI=1S/C31H37FN6O2/c1-4-33-31-34-16-15-27(35-31)30-29(23-9-11-24(32)12-10-23)36-28-14-13-25(38(28)30)21-37(17-18-39-3)20-22-7-6-8-26(19-22)40-5-2/h6-12,15-16,19,25H,4-5,13-14,17-18,20-21H2,1-3H3,(H,33,34,35)/t25-/m0/s1
InChIKeyOYTKNGCGBXOHLB-VWLOTQADSA-N
MW544.68 g/mol
LogP5.61
Rot. Bonds13

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

4-[(5S)-5-[[(3-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine (PubChem CID 59640871) has the molecular formula C31H37FN6O2 and a molecular weight of 544.68 g/mol. Its IUPAC name is 4-[(5S)-5-[[(3-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(5S)-5-[[(3-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
PubChem CID59640871
Molecular FormulaC31H37FN6O2
Molecular Weight544.68 g/mol
Exact Mass544.30
IUPAC Name4-[(5S)-5-[[(3-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-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](CN(CCOC)Cc2cccc(OCC)c2)CC3)n1
InChIInChI=1S/C31H37FN6O2/c1-4-33-31-34-16-15-27(35-31)30-29(23-9-11-24(32)12-10-23)36-28-14-13-25(38(28)30)21-37(17-18-39-3)20-22-7-6-8-26(19-22)40-5-2/h6-12,15-16,19,25H,4-5,13-14,17-18,20-21H2,1-3H3,(H,33,34,35)/t25-/m0/s1
InChIKeyOYTKNGCGBXOHLB-VWLOTQADSA-N
XLogP5.61
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-[[(3-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-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-[[(3-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine (CID 59640871) is 4-[(5S)-5-[[(3-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-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-[[(3-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-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-[[(3-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-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](CN(CCOC)Cc2cccc(OCC)c2)CC3)n1.
What is the InChIKey of 4-[(5S)-5-[[(3-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine?
The InChIKey is OYTKNGCGBXOHLB-VWLOTQADSA-N. The full InChI is InChI=1S/C31H37FN6O2/c1-4-33-31-34-16-15-27(35-31)30-29(23-9-11-24(32)12-10-23)36-28-14-13-25(38(28)30)21-37(17-18-39-3)20-22-7-6-8-26(19-22)40-5-2/h6-12,15-16,19,25H,4-5,13-14,17-18,20-21H2,1-3H3,(H,33,34,35)/t25-/m0/s1.
What are the key properties of 4-[(5S)-5-[[(3-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine?
4-[(5S)-5-[[(3-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine has a molecular weight of 544.68 g/mol, XLogP of 5.61, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-[[(3-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine is sourced from PubChem (CID 59640871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).