1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea

C26H23ClN8O2 — CID 137431129

About 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 137431129) has the molecular formula C26H23ClN8O2 and a molecular weight of 514.98 g/mol. Its IUPAC name is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea
• PubChem CID: 137431129
• Molecular Formula: C26H23ClN8O2
• Molecular Weight: 514.98 g/mol
• Exact Mass: 514.16
• IUPAC Name: 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea
• SMILES: COc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)cc1
• InChI: InChI=1S/C26H23ClN8O2/c1-35-11-9-20(34-35)23-22(17-12-16-4-3-10-29-21(16)19(27)13-17)32-25(24(28)31-23)33-26(36)30-14-15-5-7-18(37-2)8-6-15/h3-13H,14H2,1-2H3,(H2,28,31)(H2,30,32,33,36)
• InChIKey: CHRMNUYCNBXZJG-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 132.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.98
LogP ≤ 5	4.66
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-[(4-methoxyphenyl)methyl]urea?

The IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea (CID 137431129) is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]urea?

The canonical SMILES for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)cc1.

What is the InChIKey of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea?

The InChIKey is CHRMNUYCNBXZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN8O2/c1-35-11-9-20(34-35)23-22(17-12-16-4-3-10-29-21(16)19(27)13-17)32-25(24(28)31-23)33-26(36)30-14-15-5-7-18(37-2)8-6-15/h3-13H,14H2,1-2H3,(H2,28,31)(H2,30,32,33,36).

What are the key properties of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea?

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 514.98 g/mol, XLogP of 4.66, 6 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-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 137431129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).