3-amino-N-(isoquinolin-3-ylmethyl)-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide

C28H22N8O — CID 154657882

About 3-amino-N-(isoquinolin-3-ylmethyl)-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide

3-amino-N-(isoquinolin-3-ylmethyl)-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide (PubChem CID 154657882) has the molecular formula C28H22N8O and a molecular weight of 486.54 g/mol. Its IUPAC name is 3-amino-N-(isoquinolin-3-ylmethyl)-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-(isoquinolin-3-ylmethyl)-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
• PubChem CID: 154657882
• Molecular Formula: C28H22N8O
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.19
• IUPAC Name: 3-amino-N-(isoquinolin-3-ylmethyl)-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
• SMILES: Cn1ccc(-c2nc(N)c(C(=O)NCc3cc4ccccc4cn3)nc2-c2ccc3ncccc3c2)n1
• InChI: InChI=1S/C28H22N8O/c1-36-12-10-23(35-36)25-24(19-8-9-22-18(13-19)7-4-11-30-22)33-26(27(29)34-25)28(37)32-16-21-14-17-5-2-3-6-20(17)15-31-21/h2-15H,16H2,1H3,(H2,29,34)(H,32,37)
• InChIKey: YGZGUMBEKHENDY-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 124.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(isoquinolin-3-ylmethyl)-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-(isoquinolin-3-ylmethyl)-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide (CID 154657882) is 3-amino-N-(isoquinolin-3-ylmethyl)-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-(isoquinolin-3-ylmethyl)-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-(isoquinolin-3-ylmethyl)-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide is Cn1ccc(-c2nc(N)c(C(=O)NCc3cc4ccccc4cn3)nc2-c2ccc3ncccc3c2)n1.

What is the InChIKey of 3-amino-N-(isoquinolin-3-ylmethyl)-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?

The InChIKey is YGZGUMBEKHENDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N8O/c1-36-12-10-23(35-36)25-24(19-8-9-22-18(13-19)7-4-11-30-22)33-26(27(29)34-25)28(37)32-16-21-14-17-5-2-3-6-20(17)15-31-21/h2-15H,16H2,1H3,(H2,29,34)(H,32,37).

What are the key properties of 3-amino-N-(isoquinolin-3-ylmethyl)-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?

3-amino-N-(isoquinolin-3-ylmethyl)-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide has a molecular weight of 486.54 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-(isoquinolin-3-ylmethyl)-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide is sourced from PubChem (CID 154657882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).