3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide

C28H20ClN7O — CID 154604570

About 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide

3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide (PubChem CID 154604570) has the molecular formula C28H20ClN7O and a molecular weight of 505.97 g/mol. Its IUPAC name is 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide
• PubChem CID: 154604570
• Molecular Formula: C28H20ClN7O
• Molecular Weight: 505.97 g/mol
• Exact Mass: 505.14
• IUPAC Name: 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide
• SMILES: C[C@H](NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccccc2)nc1N)c1cccc(C#N)n1
• InChI: InChI=1S/C28H20ClN7O/c1-16(22-11-5-10-20(15-30)34-22)33-28(37)26-27(31)36-24(17-7-3-2-4-8-17)25(35-26)19-13-18-9-6-12-32-23(18)21(29)14-19/h2-14,16H,1H3,(H2,31,36)(H,33,37)/t16-/m0/s1
• InChIKey: NVUXJKIYOBBZKI-INIZCTEOSA-N
• XLogP: 5.35
• TPSA: 130.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.97
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide (CID 154604570) is 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide is C[C@H](NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccccc2)nc1N)c1cccc(C#N)n1.

What is the InChIKey of 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide?

The InChIKey is NVUXJKIYOBBZKI-INIZCTEOSA-N. The full InChI is InChI=1S/C28H20ClN7O/c1-16(22-11-5-10-20(15-30)34-22)33-28(37)26-27(31)36-24(17-7-3-2-4-8-17)25(35-26)19-13-18-9-6-12-32-23(18)21(29)14-19/h2-14,16H,1H3,(H2,31,36)(H,33,37)/t16-/m0/s1.

What are the key properties of 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide?

3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide has a molecular weight of 505.97 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide is sourced from PubChem (CID 154604570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).