3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid

C30H26ClN5O3 — CID 154657874

About 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid

3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid (PubChem CID 154657874) has the molecular formula C30H26ClN5O3 and a molecular weight of 540.02 g/mol. Its IUPAC name is 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid
• PubChem CID: 154657874
• Molecular Formula: C30H26ClN5O3
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.17
• IUPAC Name: 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(Cc1ccc(COc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)nc1)C(=O)O
• InChI: InChI=1S/C30H26ClN5O3/c1-30(2,29(37)38)15-18-10-11-22(34-16-18)17-39-28-27(32)35-25(19-7-4-3-5-8-19)26(36-28)21-13-20-9-6-12-33-24(20)23(31)14-21/h3-14,16H,15,17H2,1-2H3,(H2,32,35)(H,37,38)
• InChIKey: YGRFJYXKYGBXBD-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 124.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid (CID 154657874) is 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(COc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)nc1)C(=O)O.

What is the InChIKey of 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid?

The InChIKey is YGRFJYXKYGBXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O3/c1-30(2,29(37)38)15-18-10-11-22(34-16-18)17-39-28-27(32)35-25(19-7-4-3-5-8-19)26(36-28)21-13-20-9-6-12-33-24(20)23(31)14-21/h3-14,16H,15,17H2,1-2H3,(H2,32,35)(H,37,38).

What are the key properties of 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid?

3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid has a molecular weight of 540.02 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 154657874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).