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

C28H26BrFN6 — CID 59641295

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

4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine (PubChem CID 59641295) has the molecular formula C28H26BrFN6 and a molecular weight of 545.46 g/mol. Its IUPAC name is 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine
• PubChem CID: 59641295
• Molecular Formula: C28H26BrFN6
• Molecular Weight: 545.46 g/mol
• Exact Mass: 544.14
• IUPAC Name: 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine
• SMILES: CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccc4cc(Br)ccc42)CC3)n1
• InChI: InChI=1S/C28H26BrFN6/c1-2-13-31-28-32-14-11-23(33-28)27-26(18-3-6-21(30)7-4-18)34-25-10-8-22(36(25)27)17-35-15-12-19-16-20(29)5-9-24(19)35/h3-7,9,11-12,14-16,22H,2,8,10,13,17H2,1H3,(H,31,32,33)/t22-/m0/s1
• InChIKey: VYZUGHZGYFURCM-QFIPXVFZSA-N
• XLogP: 6.87
• TPSA: 60.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine?

The IUPAC name of 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine (CID 59641295) is 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine.

What is the SMILES notation for 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine?

The canonical SMILES for 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine is CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccc4cc(Br)ccc42)CC3)n1.

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

The InChIKey is VYZUGHZGYFURCM-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26BrFN6/c1-2-13-31-28-32-14-11-23(33-28)27-26(18-3-6-21(30)7-4-18)34-25-10-8-22(36(25)27)17-35-15-12-19-16-20(29)5-9-24(19)35/h3-7,9,11-12,14-16,22H,2,8,10,13,17H2,1H3,(H,31,32,33)/t22-/m0/s1.

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

4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine has a molecular weight of 545.46 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine is sourced from PubChem (CID 59641295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).