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

C28H29N11O — CID 154658329

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

3-amino-5-(1-methylpyrazol-3-yl)-N-[1-(6-piperazin-1-ylpyrazin-2-yl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide (PubChem CID 154658329) has the molecular formula C28H29N11O and a molecular weight of 535.62 g/mol. Its IUPAC name is 3-amino-5-(1-methylpyrazol-3-yl)-N-[1-(6-piperazin-1-ylpyrazin-2-yl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-5-(1-methylpyrazol-3-yl)-N-[1-(6-piperazin-1-ylpyrazin-2-yl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide
• PubChem CID: 154658329
• Molecular Formula: C28H29N11O
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.26
• IUPAC Name: 3-amino-5-(1-methylpyrazol-3-yl)-N-[1-(6-piperazin-1-ylpyrazin-2-yl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide
• SMILES: CC(NC(=O)c1nc(-c2ccc3ncccc3c2)c(-c2ccn(C)n2)nc1N)c1cncc(N2CCNCC2)n1
• InChI: InChI=1S/C28H29N11O/c1-17(22-15-31-16-23(34-22)39-12-9-30-10-13-39)33-28(40)26-27(29)36-25(21-7-11-38(2)37-21)24(35-26)19-5-6-20-18(14-19)4-3-8-32-20/h3-8,11,14-17,30H,9-10,12-13H2,1-2H3,(H2,29,36)(H,33,40)
• InChIKey: BLJSPGFPHYOXSW-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 152.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-amino-5-(1-methylpyrazol-3-yl)-N-[1-(6-piperazin-1-ylpyrazin-2-yl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide (CID 154658329) is 3-amino-5-(1-methylpyrazol-3-yl)-N-[1-(6-piperazin-1-ylpyrazin-2-yl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide.

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

The canonical SMILES for 3-amino-5-(1-methylpyrazol-3-yl)-N-[1-(6-piperazin-1-ylpyrazin-2-yl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide is CC(NC(=O)c1nc(-c2ccc3ncccc3c2)c(-c2ccn(C)n2)nc1N)c1cncc(N2CCNCC2)n1.

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

The InChIKey is BLJSPGFPHYOXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N11O/c1-17(22-15-31-16-23(34-22)39-12-9-30-10-13-39)33-28(40)26-27(29)36-25(21-7-11-38(2)37-21)24(35-26)19-5-6-20-18(14-19)4-3-8-32-20/h3-8,11,14-17,30H,9-10,12-13H2,1-2H3,(H2,29,36)(H,33,40).

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

3-amino-5-(1-methylpyrazol-3-yl)-N-[1-(6-piperazin-1-ylpyrazin-2-yl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide has a molecular weight of 535.62 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-(1-methylpyrazol-3-yl)-N-[1-(6-piperazin-1-ylpyrazin-2-yl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide is sourced from PubChem (CID 154658329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).