N-[1-[4-[[7-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide

C40H44F3N7O4 — CID 126738301

About N-[1-[4-[[7-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide

N-[1-[4-[[7-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide (PubChem CID 126738301) has the molecular formula C40H44F3N7O4 and a molecular weight of 743.83 g/mol. Its IUPAC name is N-[1-[4-[[7-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[1-[4-[[7-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide
• PubChem CID: 126738301
• Molecular Formula: C40H44F3N7O4
• Molecular Weight: 743.83 g/mol
• Exact Mass: 743.34
• IUPAC Name: N-[1-[4-[[7-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide
• SMILES: COc1cc2nccc(Oc3ccc4cnc(Nc5ccc(N6CCC(NC(=O)CCC7CCCCN7C)CC6)c(C(F)(F)F)c5)nc4c3)c2cc1OC
• InChI: InChI=1S/C40H44F3N7O4/c1-49-17-5-4-6-28(49)9-12-38(51)46-26-14-18-50(19-15-26)34-11-8-27(20-31(34)40(41,42)43)47-39-45-24-25-7-10-29(21-32(25)48-39)54-35-13-16-44-33-23-37(53-3)36(52-2)22-30(33)35/h7-8,10-11,13,16,20-24,26,28H,4-6,9,12,14-15,17-19H2,1-3H3,(H,46,51)(H,45,47,48)
• InChIKey: KEHCWTHAQYUCJF-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 113.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.83
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[7-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide?

The IUPAC name of N-[1-[4-[[7-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide (CID 126738301) is N-[1-[4-[[7-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide.

What is the SMILES notation for N-[1-[4-[[7-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide?

The canonical SMILES for N-[1-[4-[[7-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide is COc1cc2nccc(Oc3ccc4cnc(Nc5ccc(N6CCC(NC(=O)CCC7CCCCN7C)CC6)c(C(F)(F)F)c5)nc4c3)c2cc1OC.

What is the InChIKey of N-[1-[4-[[7-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide?

The InChIKey is KEHCWTHAQYUCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F3N7O4/c1-49-17-5-4-6-28(49)9-12-38(51)46-26-14-18-50(19-15-26)34-11-8-27(20-31(34)40(41,42)43)47-39-45-24-25-7-10-29(21-32(25)48-39)54-35-13-16-44-33-23-37(53-3)36(52-2)22-30(33)35/h7-8,10-11,13,16,20-24,26,28H,4-6,9,12,14-15,17-19H2,1-3H3,(H,46,51)(H,45,47,48).

What are the key properties of N-[1-[4-[[7-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide?

N-[1-[4-[[7-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide has a molecular weight of 743.83 g/mol, XLogP of 8.10, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[7-(6,7-dimethoxyquinolin-4-yl)oxyquinazolin-2-yl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide is sourced from PubChem (CID 126738301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).