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

C24H22ClN9O — CID 137431126

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

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea (PubChem CID 137431126) has the molecular formula C24H22ClN9O and a molecular weight of 487.96 g/mol. Its IUPAC name is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea
• PubChem CID: 137431126
• Molecular Formula: C24H22ClN9O
• Molecular Weight: 487.96 g/mol
• Exact Mass: 487.16
• IUPAC Name: 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea
• SMILES: Cn1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)c1
• InChI: InChI=1S/C24H22ClN9O/c1-33-8-5-14(13-33)12-28-24(35)31-23-22(26)29-21(18-6-9-34(2)32-18)20(30-23)16-10-15-4-3-7-27-19(15)17(25)11-16/h3-11,13H,12H2,1-2H3,(H2,26,29)(H2,28,30,31,35)
• InChIKey: RBPOURXLFSYFTR-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 128.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.96
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea (CID 137431126) is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea.

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

The canonical SMILES for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea is Cn1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)c1.

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

The InChIKey is RBPOURXLFSYFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN9O/c1-33-8-5-14(13-33)12-28-24(35)31-23-22(26)29-21(18-6-9-34(2)32-18)20(30-23)16-10-15-4-3-7-27-19(15)17(25)11-16/h3-11,13H,12H2,1-2H3,(H2,26,29)(H2,28,30,31,35).

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

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea has a molecular weight of 487.96 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea is sourced from PubChem (CID 137431126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).