N-[2-[2-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]ethyl-methylamino]ethyl]-N-methylformamide

C28H36ClFN6O3 — CID 88965665

About N-[2-[2-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]ethyl-methylamino]ethyl]-N-methylformamide

N-[2-[2-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]ethyl-methylamino]ethyl]-N-methylformamide (PubChem CID 88965665) has the molecular formula C28H36ClFN6O3 and a molecular weight of 559.09 g/mol. Its IUPAC name is N-[2-[2-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]ethyl-methylamino]ethyl]-N-methylformamide.

Molecular Properties

• Compound Name: N-[2-[2-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]ethyl-methylamino]ethyl]-N-methylformamide
• PubChem CID: 88965665
• Molecular Formula: C28H36ClFN6O3
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.25
• IUPAC Name: N-[2-[2-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]ethyl-methylamino]ethyl]-N-methylformamide
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCC(NCCN(C)CCN(C)C=O)CC1
• InChI: InChI=1S/C28H36ClFN6O3/c1-35(12-13-36(2)18-37)11-10-31-19-4-7-21(8-5-19)39-27-15-22-25(16-26(27)38-3)32-17-33-28(22)34-20-6-9-24(30)23(29)14-20/h6,9,14-19,21,31H,4-5,7-8,10-13H2,1-3H3,(H,32,33,34)
• InChIKey: HCCMOKAKNHQRMX-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.09
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]ethyl-methylamino]ethyl]-N-methylformamide?

The IUPAC name of N-[2-[2-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]ethyl-methylamino]ethyl]-N-methylformamide (CID 88965665) is N-[2-[2-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]ethyl-methylamino]ethyl]-N-methylformamide.

What is the SMILES notation for N-[2-[2-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]ethyl-methylamino]ethyl]-N-methylformamide?

The canonical SMILES for N-[2-[2-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]ethyl-methylamino]ethyl]-N-methylformamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCC(NCCN(C)CCN(C)C=O)CC1.

What is the InChIKey of N-[2-[2-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]ethyl-methylamino]ethyl]-N-methylformamide?

The InChIKey is HCCMOKAKNHQRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN6O3/c1-35(12-13-36(2)18-37)11-10-31-19-4-7-21(8-5-19)39-27-15-22-25(16-26(27)38-3)32-17-33-28(22)34-20-6-9-24(30)23(29)14-20/h6,9,14-19,21,31H,4-5,7-8,10-13H2,1-3H3,(H,32,33,34).

What are the key properties of N-[2-[2-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]ethyl-methylamino]ethyl]-N-methylformamide?

N-[2-[2-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]ethyl-methylamino]ethyl]-N-methylformamide has a molecular weight of 559.09 g/mol, XLogP of 4.47, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]ethyl-methylamino]ethyl]-N-methylformamide is sourced from PubChem (CID 88965665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).