4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide

C₂₉H₃₉N₅O₅ — CID 10875187

About 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide

4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide (PubChem CID 10875187) has the molecular formula C₂₉H₃₉N₅O₅ and a molecular weight of 537.66 g/mol. Its IUPAC name is 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide
• PubChem CID: 10875187
• Molecular Formula: C₂₉H₃₉N₅O₅
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.30
• IUPAC Name: 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide
• SMILES: COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C(C)(C)C)cc4)CC3)c2cc1OCCOC
• InChI: InChI=1S/C29H39N5O5/c1-29(2,3)21-6-8-22(9-7-21)32-28(35)34-12-10-33(11-13-34)27-23-18-25(38-16-14-36-4)26(39-17-15-37-5)19-24(23)30-20-31-27/h6-9,18-20H,10-17H2,1-5H3,(H,32,35)
• InChIKey: VUPVZTSBVJMKOY-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 98.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide (CID 10875187) is 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide is COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C(C)(C)C)cc4)CC3)c2cc1OCCOC.

What is the InChIKey of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide?

The InChIKey is VUPVZTSBVJMKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5/c1-29(2,3)21-6-8-22(9-7-21)32-28(35)34-12-10-33(11-13-34)27-23-18-25(38-16-14-36-4)26(39-17-15-37-5)19-24(23)30-20-31-27/h6-9,18-20H,10-17H2,1-5H3,(H,32,35).

What are the key properties of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide?

4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-tert-butylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10875187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10875187 — identifiers, structure, computed properties (public domain)

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