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

C27H29FN6 — CID 59640986

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

4-[(5S)-5-[[benzyl(methyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine (PubChem CID 59640986) has the molecular formula C27H29FN6 and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-[(5S)-5-[[benzyl(methyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[(5S)-5-[[benzyl(methyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
• PubChem CID: 59640986
• Molecular Formula: C27H29FN6
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.24
• IUPAC Name: 4-[(5S)-5-[[benzyl(methyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
• SMILES: CCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CN(C)Cc2ccccc2)CC3)n1
• InChI: InChI=1S/C27H29FN6/c1-3-29-27-30-16-15-23(31-27)26-25(20-9-11-21(28)12-10-20)32-24-14-13-22(34(24)26)18-33(2)17-19-7-5-4-6-8-19/h4-12,15-16,22H,3,13-14,17-18H2,1-2H3,(H,29,30,31)/t22-/m0/s1
• InChIKey: DMMLEXGCSOBRST-QFIPXVFZSA-N
• XLogP: 5.20
• TPSA: 58.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-[[benzyl(methyl)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-[[benzyl(methyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine (CID 59640986) is 4-[(5S)-5-[[benzyl(methyl)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-[[benzyl(methyl)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-[[benzyl(methyl)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(C)Cc2ccccc2)CC3)n1.

What is the InChIKey of 4-[(5S)-5-[[benzyl(methyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine?

The InChIKey is DMMLEXGCSOBRST-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29FN6/c1-3-29-27-30-16-15-23(31-27)26-25(20-9-11-21(28)12-10-20)32-24-14-13-22(34(24)26)18-33(2)17-19-7-5-4-6-8-19/h4-12,15-16,22H,3,13-14,17-18H2,1-2H3,(H,29,30,31)/t22-/m0/s1.

What are the key properties of 4-[(5S)-5-[[benzyl(methyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine?

4-[(5S)-5-[[benzyl(methyl)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 456.57 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S)-5-[[benzyl(methyl)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 59640986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).