3-amino-N-[1-(3-cyanophenyl)ethyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide

C27H22N8O — CID 154657884

About 3-amino-N-[1-(3-cyanophenyl)ethyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide

3-amino-N-[1-(3-cyanophenyl)ethyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide (PubChem CID 154657884) has the molecular formula C27H22N8O and a molecular weight of 474.53 g/mol. Its IUPAC name is 3-amino-N-[1-(3-cyanophenyl)ethyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[1-(3-cyanophenyl)ethyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
• PubChem CID: 154657884
• Molecular Formula: C27H22N8O
• Molecular Weight: 474.53 g/mol
• Exact Mass: 474.19
• IUPAC Name: 3-amino-N-[1-(3-cyanophenyl)ethyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
• SMILES: CC(NC(=O)c1nc(-c2ccc3ncccc3c2)c(-c2ccn(C)n2)nc1N)c1cccc(C#N)c1
• InChI: InChI=1S/C27H22N8O/c1-16(18-6-3-5-17(13-18)15-28)31-27(36)25-26(29)33-24(22-10-12-35(2)34-22)23(32-25)20-8-9-21-19(14-20)7-4-11-30-21/h3-14,16H,1-2H3,(H2,29,33)(H,31,36)
• InChIKey: APJIVDOUJDQALB-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 135.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.53
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(3-cyanophenyl)ethyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[1-(3-cyanophenyl)ethyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide (CID 154657884) is 3-amino-N-[1-(3-cyanophenyl)ethyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[1-(3-cyanophenyl)ethyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[1-(3-cyanophenyl)ethyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide is CC(NC(=O)c1nc(-c2ccc3ncccc3c2)c(-c2ccn(C)n2)nc1N)c1cccc(C#N)c1.

What is the InChIKey of 3-amino-N-[1-(3-cyanophenyl)ethyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?

The InChIKey is APJIVDOUJDQALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O/c1-16(18-6-3-5-17(13-18)15-28)31-27(36)25-26(29)33-24(22-10-12-35(2)34-22)23(32-25)20-8-9-21-19(14-20)7-4-11-30-21/h3-14,16H,1-2H3,(H2,29,33)(H,31,36).

What are the key properties of 3-amino-N-[1-(3-cyanophenyl)ethyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?

3-amino-N-[1-(3-cyanophenyl)ethyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide has a molecular weight of 474.53 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[1-(3-cyanophenyl)ethyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide is sourced from PubChem (CID 154657884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).