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

C27H24BrFN6 — CID 147236490

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

4-[(5S)-5-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine (PubChem CID 147236490) has the molecular formula C27H24BrFN6 and a molecular weight of 531.43 g/mol. Its IUPAC name is 4-[(5S)-5-[(6-bromoindol-1-yl)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-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
• PubChem CID: 147236490
• Molecular Formula: C27H24BrFN6
• Molecular Weight: 531.43 g/mol
• Exact Mass: 530.12
• IUPAC Name: 4-[(5S)-5-[(6-bromoindol-1-yl)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](Cn2ccc4ccc(Br)cc42)CC3)n1
• InChI: InChI=1S/C27H24BrFN6/c1-2-30-27-31-13-11-22(32-27)26-25(18-4-7-20(29)8-5-18)33-24-10-9-21(35(24)26)16-34-14-12-17-3-6-19(28)15-23(17)34/h3-8,11-15,21H,2,9-10,16H2,1H3,(H,30,31,32)/t21-/m0/s1
• InChIKey: CJXKBYUISWQZFH-NRFANRHFSA-N
• XLogP: 6.48
• TPSA: 60.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.43
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-[(6-bromoindol-1-yl)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-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine (CID 147236490) is 4-[(5S)-5-[(6-bromoindol-1-yl)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-[(6-bromoindol-1-yl)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-[(6-bromoindol-1-yl)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](Cn2ccc4ccc(Br)cc42)CC3)n1.

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

The InChIKey is CJXKBYUISWQZFH-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24BrFN6/c1-2-30-27-31-13-11-22(32-27)26-25(18-4-7-20(29)8-5-18)33-24-10-9-21(35(24)26)16-34-14-12-17-3-6-19(28)15-23(17)34/h3-8,11-15,21H,2,9-10,16H2,1H3,(H,30,31,32)/t21-/m0/s1.

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

4-[(5S)-5-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine has a molecular weight of 531.43 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S)-5-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine is sourced from PubChem (CID 147236490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).