1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea

C26H22ClN7O — CID 137431634

About 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea (PubChem CID 137431634) has the molecular formula C26H22ClN7O and a molecular weight of 483.96 g/mol. Its IUPAC name is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea
• PubChem CID: 137431634
• Molecular Formula: C26H22ClN7O
• Molecular Weight: 483.96 g/mol
• Exact Mass: 483.16
• IUPAC Name: 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea
• SMILES: Cn1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)c1
• InChI: InChI=1S/C26H22ClN7O/c1-34-11-9-16(15-34)14-30-26(35)33-25-24(28)31-22(17-6-3-2-4-7-17)23(32-25)19-12-18-8-5-10-29-21(18)20(27)13-19/h2-13,15H,14H2,1H3,(H2,28,31)(H2,30,32,33,35)
• InChIKey: QCJADOQZWKSIMP-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 110.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.96
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea?

The IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea (CID 137431634) is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea.

What is the SMILES notation for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea?

The canonical SMILES for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea is Cn1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)c1.

What is the InChIKey of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea?

The InChIKey is QCJADOQZWKSIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O/c1-34-11-9-16(15-34)14-30-26(35)33-25-24(28)31-22(17-6-3-2-4-7-17)23(32-25)19-12-18-8-5-10-29-21(18)20(27)13-19/h2-13,15H,14H2,1H3,(H2,28,31)(H2,30,32,33,35).

What are the key properties of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea?

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea has a molecular weight of 483.96 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea is sourced from PubChem (CID 137431634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).