6-chloro-2-[6-ethyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinoline-4-carboxamide

C28H34ClN7O — CID 167060319

About 6-chloro-2-[6-ethyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinoline-4-carboxamide

6-chloro-2-[6-ethyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinoline-4-carboxamide (PubChem CID 167060319) has the molecular formula C28H34ClN7O and a molecular weight of 520.08 g/mol. Its IUPAC name is 6-chloro-2-[6-ethyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-2-[6-ethyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinoline-4-carboxamide
• PubChem CID: 167060319
• Molecular Formula: C28H34ClN7O
• Molecular Weight: 520.08 g/mol
• Exact Mass: 519.25
• IUPAC Name: 6-chloro-2-[6-ethyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinoline-4-carboxamide
• SMILES: CCc1nc(-c2cc(C(=O)N(C)Cc3cnn(CC)c3C)c3cc(Cl)ccc3n2)ccc1NCCNC
• InChI: InChI=1S/C28H34ClN7O/c1-6-23-25(31-13-12-30-4)10-11-26(33-23)27-15-22(21-14-20(29)8-9-24(21)34-27)28(37)35(5)17-19-16-32-36(7-2)18(19)3/h8-11,14-16,30-31H,6-7,12-13,17H2,1-5H3
• InChIKey: SVJQHGROJBWRSW-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.08
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[6-ethyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinoline-4-carboxamide?

The IUPAC name of 6-chloro-2-[6-ethyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinoline-4-carboxamide (CID 167060319) is 6-chloro-2-[6-ethyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinoline-4-carboxamide.

What is the SMILES notation for 6-chloro-2-[6-ethyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinoline-4-carboxamide?

The canonical SMILES for 6-chloro-2-[6-ethyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinoline-4-carboxamide is CCc1nc(-c2cc(C(=O)N(C)Cc3cnn(CC)c3C)c3cc(Cl)ccc3n2)ccc1NCCNC.

What is the InChIKey of 6-chloro-2-[6-ethyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinoline-4-carboxamide?

The InChIKey is SVJQHGROJBWRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN7O/c1-6-23-25(31-13-12-30-4)10-11-26(33-23)27-15-22(21-14-20(29)8-9-24(21)34-27)28(37)35(5)17-19-16-32-36(7-2)18(19)3/h8-11,14-16,30-31H,6-7,12-13,17H2,1-5H3.

What are the key properties of 6-chloro-2-[6-ethyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinoline-4-carboxamide?

6-chloro-2-[6-ethyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinoline-4-carboxamide has a molecular weight of 520.08 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[6-ethyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 167060319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).