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

C33H33FN6O — CID 59641140

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

4-[(5S)-5-[[benzyl(methyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine (PubChem CID 59641140) has the molecular formula C33H33FN6O and a molecular weight of 548.67 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-[(4-methoxyphenyl)methyl]pyrimidin-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-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
• PubChem CID: 59641140
• Molecular Formula: C33H33FN6O
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.27
• IUPAC Name: 4-[(5S)-5-[[benzyl(methyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
• SMILES: COc1ccc(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4n3[C@H](CN(C)Cc3ccccc3)CC4)n2)cc1
• InChI: InChI=1S/C33H33FN6O/c1-39(21-24-6-4-3-5-7-24)22-27-14-17-30-38-31(25-10-12-26(34)13-11-25)32(40(27)30)29-18-19-35-33(37-29)36-20-23-8-15-28(41-2)16-9-23/h3-13,15-16,18-19,27H,14,17,20-22H2,1-2H3,(H,35,36,37)/t27-/m0/s1
• InChIKey: YDKUOYCFDBIKPG-MHZLTWQESA-N
• XLogP: 6.39
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(4-methoxyphenyl)methyl]pyrimidin-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-[(4-methoxyphenyl)methyl]pyrimidin-2-amine (CID 59641140) is 4-[(5S)-5-[[benzyl(methyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-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-[(4-methoxyphenyl)methyl]pyrimidin-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-[(4-methoxyphenyl)methyl]pyrimidin-2-amine is COc1ccc(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4n3[C@H](CN(C)Cc3ccccc3)CC4)n2)cc1.

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-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?

The InChIKey is YDKUOYCFDBIKPG-MHZLTWQESA-N. The full InChI is InChI=1S/C33H33FN6O/c1-39(21-24-6-4-3-5-7-24)22-27-14-17-30-38-31(25-10-12-26(34)13-11-25)32(40(27)30)29-18-19-35-33(37-29)36-20-23-8-15-28(41-2)16-9-23/h3-13,15-16,18-19,27H,14,17,20-22H2,1-2H3,(H,35,36,37)/t27-/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-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?

4-[(5S)-5-[[benzyl(methyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine has a molecular weight of 548.67 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(4-methoxyphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 59641140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).