1-[[2-(8-chloroquinolin-6-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]methyl]-3-(5-methyl-2-pyridinyl)urea

C30H22ClN7O2 — CID 155006883

About 1-[[2-(8-chloroquinolin-6-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]methyl]-3-(5-methyl-2-pyridinyl)urea

1-[[2-(8-chloroquinolin-6-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]methyl]-3-(5-methyl-2-pyridinyl)urea (PubChem CID 155006883) has the molecular formula C30H22ClN7O2 and a molecular weight of 548.01 g/mol. Its IUPAC name is 1-[[2-(8-chloroquinolin-6-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]methyl]-3-(5-methyl-2-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-[[2-(8-chloroquinolin-6-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]methyl]-3-(5-methyl-2-pyridinyl)urea
• PubChem CID: 155006883
• Molecular Formula: C30H22ClN7O2
• Molecular Weight: 548.01 g/mol
• Exact Mass: 547.15
• IUPAC Name: 1-[[2-(8-chloroquinolin-6-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]methyl]-3-(5-methyl-2-pyridinyl)urea
• SMILES: Cc1ccc(NC(=O)NCc2cc3nc(-c4cc(Cl)c5ncccc5c4)c(-c4ccccc4)nc3[nH]c2=O)nc1
• InChI: InChI=1S/C30H22ClN7O2/c1-17-9-10-24(33-15-17)36-30(40)34-16-21-14-23-28(38-29(21)39)37-26(18-6-3-2-4-7-18)27(35-23)20-12-19-8-5-11-32-25(19)22(31)13-20/h2-15H,16H2,1H3,(H,37,38,39)(H2,33,34,36,40)
• InChIKey: WZXGONJLOVRTIU-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.01
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(8-chloroquinolin-6-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]methyl]-3-(5-methyl-2-pyridinyl)urea?

The IUPAC name of 1-[[2-(8-chloroquinolin-6-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]methyl]-3-(5-methyl-2-pyridinyl)urea (CID 155006883) is 1-[[2-(8-chloroquinolin-6-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]methyl]-3-(5-methyl-2-pyridinyl)urea.

What is the SMILES notation for 1-[[2-(8-chloroquinolin-6-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]methyl]-3-(5-methyl-2-pyridinyl)urea?

The canonical SMILES for 1-[[2-(8-chloroquinolin-6-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]methyl]-3-(5-methyl-2-pyridinyl)urea is Cc1ccc(NC(=O)NCc2cc3nc(-c4cc(Cl)c5ncccc5c4)c(-c4ccccc4)nc3[nH]c2=O)nc1.

What is the InChIKey of 1-[[2-(8-chloroquinolin-6-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]methyl]-3-(5-methyl-2-pyridinyl)urea?

The InChIKey is WZXGONJLOVRTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN7O2/c1-17-9-10-24(33-15-17)36-30(40)34-16-21-14-23-28(38-29(21)39)37-26(18-6-3-2-4-7-18)27(35-23)20-12-19-8-5-11-32-25(19)22(31)13-20/h2-15H,16H2,1H3,(H,37,38,39)(H2,33,34,36,40).

What are the key properties of 1-[[2-(8-chloroquinolin-6-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]methyl]-3-(5-methyl-2-pyridinyl)urea?

1-[[2-(8-chloroquinolin-6-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]methyl]-3-(5-methyl-2-pyridinyl)urea has a molecular weight of 548.01 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(8-chloroquinolin-6-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]methyl]-3-(5-methyl-2-pyridinyl)urea is sourced from PubChem (CID 155006883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).