N'-[[(5S)-3-[2-(ethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine

C31H38FN7O — CID 59641086

About N'-[[(5S)-3-[2-(ethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine

N'-[[(5S)-3-[2-(ethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine (PubChem CID 59641086) has the molecular formula C31H38FN7O and a molecular weight of 543.69 g/mol. Its IUPAC name is N'-[[(5S)-3-[2-(ethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[(5S)-3-[2-(ethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine
• PubChem CID: 59641086
• Molecular Formula: C31H38FN7O
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.31
• IUPAC Name: N'-[[(5S)-3-[2-(ethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine
• SMILES: CCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CN(CCN(C)C)Cc2cccc(OC)c2)CC3)n1
• InChI: InChI=1S/C31H38FN7O/c1-5-33-31-34-16-15-27(35-31)30-29(23-9-11-24(32)12-10-23)36-28-14-13-25(39(28)30)21-38(18-17-37(2)3)20-22-7-6-8-26(19-22)40-4/h6-12,15-16,19,25H,5,13-14,17-18,20-21H2,1-4H3,(H,33,34,35)/t25-/m0/s1
• InChIKey: SQUKMWFRVKREMB-VWLOTQADSA-N
• XLogP: 5.14
• TPSA: 71.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N'-[[(5S)-3-[2-(ethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine?

The IUPAC name of N'-[[(5S)-3-[2-(ethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine (CID 59641086) is N'-[[(5S)-3-[2-(ethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine.

What is the SMILES notation for N'-[[(5S)-3-[2-(ethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine?

The canonical SMILES for N'-[[(5S)-3-[2-(ethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine is CCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CN(CCN(C)C)Cc2cccc(OC)c2)CC3)n1.

What is the InChIKey of N'-[[(5S)-3-[2-(ethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine?

The InChIKey is SQUKMWFRVKREMB-VWLOTQADSA-N. The full InChI is InChI=1S/C31H38FN7O/c1-5-33-31-34-16-15-27(35-31)30-29(23-9-11-24(32)12-10-23)36-28-14-13-25(39(28)30)21-38(18-17-37(2)3)20-22-7-6-8-26(19-22)40-4/h6-12,15-16,19,25H,5,13-14,17-18,20-21H2,1-4H3,(H,33,34,35)/t25-/m0/s1.

What are the key properties of N'-[[(5S)-3-[2-(ethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine?

N'-[[(5S)-3-[2-(ethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine has a molecular weight of 543.69 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[(5S)-3-[2-(ethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 59641086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).