ethyl 6-[2-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate

C29H23ClN6O3 — CID 137431029

About ethyl 6-[2-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate

ethyl 6-[2-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate (PubChem CID 137431029) has the molecular formula C29H23ClN6O3 and a molecular weight of 539.00 g/mol. Its IUPAC name is ethyl 6-[2-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[2-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate
• PubChem CID: 137431029
• Molecular Formula: C29H23ClN6O3
• Molecular Weight: 539.00 g/mol
• Exact Mass: 538.15
• IUPAC Name: ethyl 6-[2-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)nc1
• InChI: InChI=1S/C29H23ClN6O3/c1-2-39-29(38)19-10-11-21(33-16-19)15-23(37)34-28-27(31)35-25(17-7-4-3-5-8-17)26(36-28)20-13-18-9-6-12-32-24(18)22(30)14-20/h3-14,16H,2,15H2,1H3,(H2,31,35)(H,34,36,37)
• InChIKey: VXBREJMHIPPGME-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 132.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.00
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[2-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate (CID 137431029) is ethyl 6-[2-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[2-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[2-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)nc1.

What is the InChIKey of ethyl 6-[2-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate?

The InChIKey is VXBREJMHIPPGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN6O3/c1-2-39-29(38)19-10-11-21(33-16-19)15-23(37)34-28-27(31)35-25(17-7-4-3-5-8-17)26(36-28)20-13-18-9-6-12-32-24(18)22(30)14-20/h3-14,16H,2,15H2,1H3,(H2,31,35)(H,34,36,37).

What are the key properties of ethyl 6-[2-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate?

ethyl 6-[2-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate has a molecular weight of 539.00 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]amino]-2-oxoethyl]pyridine-3-carboxylate is sourced from PubChem (CID 137431029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).