1-N'-[3-fluoro-4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide

C34H36FN5O5 — CID 130443839

About 1-N'-[3-fluoro-4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 130443839) has the molecular formula C34H36FN5O5 and a molecular weight of 613.69 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 130443839
• Molecular Formula: C34H36FN5O5
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.27
• IUPAC Name: 1-N'-[3-fluoro-4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(C)cc5)CC4)cc3F)c2cc1OCC1CCN(C)CC1
• InChI: InChI=1S/C34H36FN5O5/c1-21-4-6-23(7-5-21)38-32(41)34(12-13-34)33(42)39-24-8-9-28(26(35)16-24)45-31-25-17-30(29(43-3)18-27(25)36-20-37-31)44-19-22-10-14-40(2)15-11-22/h4-9,16-18,20,22H,10-15,19H2,1-3H3,(H,38,41)(H,39,42)
• InChIKey: GNTUVIAZLZOCKA-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide (CID 130443839) is 1-N'-[3-fluoro-4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide is COc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(C)cc5)CC4)cc3F)c2cc1OCC1CCN(C)CC1.

What is the InChIKey of 1-N'-[3-fluoro-4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is GNTUVIAZLZOCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O5/c1-21-4-6-23(7-5-21)38-32(41)34(12-13-34)33(42)39-24-8-9-28(26(35)16-24)45-31-25-17-30(29(43-3)18-27(25)36-20-37-31)44-19-22-10-14-40(2)15-11-22/h4-9,16-18,20,22H,10-15,19H2,1-3H3,(H,38,41)(H,39,42).

What are the key properties of 1-N'-[3-fluoro-4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 613.69 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 130443839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).