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

C28H29FN6 — CID 10183563

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

4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine (PubChem CID 10183563) has the molecular formula C28H29FN6 and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
• PubChem CID: 10183563
• Molecular Formula: C28H29FN6
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.24
• IUPAC Name: 4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-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](CN2CCc4ccccc4C2)CC3)n1
• InChI: InChI=1S/C28H29FN6/c1-2-30-28-31-15-13-24(32-28)27-26(20-7-9-22(29)10-8-20)33-25-12-11-23(35(25)27)18-34-16-14-19-5-3-4-6-21(19)17-34/h3-10,13,15,23H,2,11-12,14,16-18H2,1H3,(H,30,31,32)/t23-/m0/s1
• InChIKey: ACDXPTFJAICQSC-QHCPKHFHSA-N
• XLogP: 5.12
• TPSA: 58.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine (CID 10183563) is 4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-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](CN2CCc4ccccc4C2)CC3)n1.

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

The InChIKey is ACDXPTFJAICQSC-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29FN6/c1-2-30-28-31-15-13-24(32-28)27-26(20-7-9-22(29)10-8-20)33-25-12-11-23(35(25)27)18-34-16-14-19-5-3-4-6-21(19)17-34/h3-10,13,15,23H,2,11-12,14,16-18H2,1H3,(H,30,31,32)/t23-/m0/s1.

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

4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine has a molecular weight of 468.58 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine is sourced from PubChem (CID 10183563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).