4-[(5S)-5-[(3-chloroquinolin-2-yl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine

C26H20ClFN6O — CID 142175884

About 4-[(5S)-5-[(3-chloroquinolin-2-yl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine

4-[(5S)-5-[(3-chloroquinolin-2-yl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (PubChem CID 142175884) has the molecular formula C26H20ClFN6O and a molecular weight of 486.94 g/mol. Its IUPAC name is 4-[(5S)-5-[(3-chloroquinolin-2-yl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[(5S)-5-[(3-chloroquinolin-2-yl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
• PubChem CID: 142175884
• Molecular Formula: C26H20ClFN6O
• Molecular Weight: 486.94 g/mol
• Exact Mass: 486.14
• IUPAC Name: 4-[(5S)-5-[(3-chloroquinolin-2-yl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
• SMILES: Nc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](COc2nc4ccccc4cc2Cl)CC3)n1
• InChI: InChI=1S/C26H20ClFN6O/c27-19-13-16-3-1-2-4-20(16)31-25(19)35-14-18-9-10-22-33-23(15-5-7-17(28)8-6-15)24(34(18)22)21-11-12-30-26(29)32-21/h1-8,11-13,18H,9-10,14H2,(H2,29,30,32)/t18-/m0/s1
• InChIKey: HOGNHDVSBVFFOV-SFHVURJKSA-N
• XLogP: 5.50
• TPSA: 91.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.94
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(5S)-5-[(3-chloroquinolin-2-yl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (CID 142175884) is 4-[(5S)-5-[(3-chloroquinolin-2-yl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.

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

The canonical SMILES for 4-[(5S)-5-[(3-chloroquinolin-2-yl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is Nc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](COc2nc4ccccc4cc2Cl)CC3)n1.

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

The InChIKey is HOGNHDVSBVFFOV-SFHVURJKSA-N. The full InChI is InChI=1S/C26H20ClFN6O/c27-19-13-16-3-1-2-4-20(16)31-25(19)35-14-18-9-10-22-33-23(15-5-7-17(28)8-6-15)24(34(18)22)21-11-12-30-26(29)32-21/h1-8,11-13,18H,9-10,14H2,(H2,29,30,32)/t18-/m0/s1.

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

4-[(5S)-5-[(3-chloroquinolin-2-yl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine has a molecular weight of 486.94 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S)-5-[(3-chloroquinolin-2-yl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 142175884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).