1-N'-[4-[7-[5-(diethylamino)pentyl]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C35H39F2N5O4 — CID 90048401

About 1-N'-[4-[7-[5-(diethylamino)pentyl]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[7-[5-(diethylamino)pentyl]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 90048401) has the molecular formula C35H39F2N5O4 and a molecular weight of 631.72 g/mol. Its IUPAC name is 1-N'-[4-[7-[5-(diethylamino)pentyl]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[7-[5-(diethylamino)pentyl]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 90048401
• Molecular Formula: C35H39F2N5O4
• Molecular Weight: 631.72 g/mol
• Exact Mass: 631.30
• IUPAC Name: 1-N'-[4-[7-[5-(diethylamino)pentyl]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CCN(CC)CCCCCc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC
• InChI: InChI=1S/C35H39F2N5O4/c1-4-42(5-2)18-8-6-7-9-23-19-29-27(21-31(23)45-3)32(39-22-38-29)46-30-15-14-26(20-28(30)37)41-34(44)35(16-17-35)33(43)40-25-12-10-24(36)11-13-25/h10-15,19-22H,4-9,16-18H2,1-3H3,(H,40,43)(H,41,44)
• InChIKey: YOSGICOORWXXBG-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.72
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[7-[5-(diethylamino)pentyl]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[7-[5-(diethylamino)pentyl]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 90048401) is 1-N'-[4-[7-[5-(diethylamino)pentyl]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[7-[5-(diethylamino)pentyl]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[7-[5-(diethylamino)pentyl]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CCN(CC)CCCCCc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC.

What is the InChIKey of 1-N'-[4-[7-[5-(diethylamino)pentyl]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is YOSGICOORWXXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F2N5O4/c1-4-42(5-2)18-8-6-7-9-23-19-29-27(21-31(23)45-3)32(39-22-38-29)46-30-15-14-26(20-28(30)37)41-34(44)35(16-17-35)33(43)40-25-12-10-24(36)11-13-25/h10-15,19-22H,4-9,16-18H2,1-3H3,(H,40,43)(H,41,44).

What are the key properties of 1-N'-[4-[7-[5-(diethylamino)pentyl]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[7-[5-(diethylamino)pentyl]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 631.72 g/mol, XLogP of 7.12, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[7-[5-(diethylamino)pentyl]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90048401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).