2-[6-[butyl(ethyl)amino]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine

C34H41F2N7O2 — CID 163891280

About 2-[6-[butyl(ethyl)amino]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine

2-[6-[butyl(ethyl)amino]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine (PubChem CID 163891280) has the molecular formula C34H41F2N7O2 and a molecular weight of 617.75 g/mol. Its IUPAC name is 2-[6-[butyl(ethyl)amino]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine.

Molecular Properties

• Compound Name: 2-[6-[butyl(ethyl)amino]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine
• PubChem CID: 163891280
• Molecular Formula: C34H41F2N7O2
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.33
• IUPAC Name: 2-[6-[butyl(ethyl)amino]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine
• SMILES: CCCCN(CC)c1ccc(-c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)cn1
• InChI: InChI=1S/C34H41F2N7O2/c1-4-6-9-41(5-2)30-8-7-24(21-37-30)32-23(3)33(31-27(36)18-25(35)19-28(31)39-32)40-29-20-26(42-10-14-44-15-11-42)22-38-34(29)43-12-16-45-17-13-43/h7-8,18-22H,4-6,9-17H2,1-3H3,(H,39,40)
• InChIKey: QBTALYJLQLHCQY-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 78.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-[butyl(ethyl)amino]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine?

The IUPAC name of 2-[6-[butyl(ethyl)amino]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine (CID 163891280) is 2-[6-[butyl(ethyl)amino]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine.

What is the SMILES notation for 2-[6-[butyl(ethyl)amino]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine?

The canonical SMILES for 2-[6-[butyl(ethyl)amino]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine is CCCCN(CC)c1ccc(-c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)cn1.

What is the InChIKey of 2-[6-[butyl(ethyl)amino]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine?

The InChIKey is QBTALYJLQLHCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F2N7O2/c1-4-6-9-41(5-2)30-8-7-24(21-37-30)32-23(3)33(31-27(36)18-25(35)19-28(31)39-32)40-29-20-26(42-10-14-44-15-11-42)22-38-34(29)43-12-16-45-17-13-43/h7-8,18-22H,4-6,9-17H2,1-3H3,(H,39,40).

What are the key properties of 2-[6-[butyl(ethyl)amino]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine?

2-[6-[butyl(ethyl)amino]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine has a molecular weight of 617.75 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[butyl(ethyl)amino]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine is sourced from PubChem (CID 163891280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).