2-[6-[[4-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-2H-imidazol-2-yl]methyl]-2-pyridinyl]propan-2-ol

C31H26ClN7O — CID 164738512

About 2-[6-[[4-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-2H-imidazol-2-yl]methyl]-2-pyridinyl]propan-2-ol

2-[6-[[4-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-2H-imidazol-2-yl]methyl]-2-pyridinyl]propan-2-ol (PubChem CID 164738512) has the molecular formula C31H26ClN7O and a molecular weight of 548.05 g/mol. Its IUPAC name is 2-[6-[[4-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-2H-imidazol-2-yl]methyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[6-[[4-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-2H-imidazol-2-yl]methyl]-2-pyridinyl]propan-2-ol
• PubChem CID: 164738512
• Molecular Formula: C31H26ClN7O
• Molecular Weight: 548.05 g/mol
• Exact Mass: 547.19
• IUPAC Name: 2-[6-[[4-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-2H-imidazol-2-yl]methyl]-2-pyridinyl]propan-2-ol
• SMILES: CC(C)(O)c1cccc(CC2N=CC(c3nc(-c4cc(Cl)c5ncccc5c4)c(-c4ccccc4)nc3N)=N2)n1
• InChI: InChI=1S/C31H26ClN7O/c1-31(2,40)24-12-6-11-21(36-24)16-25-35-17-23(37-25)29-30(33)39-27(18-8-4-3-5-9-18)28(38-29)20-14-19-10-7-13-34-26(19)22(32)15-20/h3-15,17,25,40H,16H2,1-2H3,(H2,33,39)
• InChIKey: MUWSRKUGGHLDEL-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 122.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.05
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-2H-imidazol-2-yl]methyl]-2-pyridinyl]propan-2-ol?

The IUPAC name of 2-[6-[[4-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-2H-imidazol-2-yl]methyl]-2-pyridinyl]propan-2-ol (CID 164738512) is 2-[6-[[4-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-2H-imidazol-2-yl]methyl]-2-pyridinyl]propan-2-ol.

What is the SMILES notation for 2-[6-[[4-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-2H-imidazol-2-yl]methyl]-2-pyridinyl]propan-2-ol?

The canonical SMILES for 2-[6-[[4-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-2H-imidazol-2-yl]methyl]-2-pyridinyl]propan-2-ol is CC(C)(O)c1cccc(CC2N=CC(c3nc(-c4cc(Cl)c5ncccc5c4)c(-c4ccccc4)nc3N)=N2)n1.

What is the InChIKey of 2-[6-[[4-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-2H-imidazol-2-yl]methyl]-2-pyridinyl]propan-2-ol?

The InChIKey is MUWSRKUGGHLDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN7O/c1-31(2,40)24-12-6-11-21(36-24)16-25-35-17-23(37-25)29-30(33)39-27(18-8-4-3-5-9-18)28(38-29)20-14-19-10-7-13-34-26(19)22(32)15-20/h3-15,17,25,40H,16H2,1-2H3,(H2,33,39).

What are the key properties of 2-[6-[[4-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-2H-imidazol-2-yl]methyl]-2-pyridinyl]propan-2-ol?

2-[6-[[4-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-2H-imidazol-2-yl]methyl]-2-pyridinyl]propan-2-ol has a molecular weight of 548.05 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-2H-imidazol-2-yl]methyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 164738512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).