2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid

C26H29ClF2N4O4 — CID 69229794

About 2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid

2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 69229794) has the molecular formula C26H29ClF2N4O4 and a molecular weight of 534.99 g/mol. Its IUPAC name is 2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid
• PubChem CID: 69229794
• Molecular Formula: C26H29ClF2N4O4
• Molecular Weight: 534.99 g/mol
• Exact Mass: 534.18
• IUPAC Name: 2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCN(C(C(=O)O)C(C)(C)C)CC1
• InChI: InChI=1S/C26H29ClF2N4O4/c1-26(2,3)23(25(34)35)33-9-7-14(8-10-33)37-20-11-15-18(12-19(20)36-4)30-13-31-24(15)32-17-6-5-16(28)21(27)22(17)29/h5-6,11-14,23H,7-10H2,1-4H3,(H,34,35)(H,30,31,32)
• InChIKey: CZVSLFWITSFROO-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.99
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid (CID 69229794) is 2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCN(C(C(=O)O)C(C)(C)C)CC1.

What is the InChIKey of 2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid?

The InChIKey is CZVSLFWITSFROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N4O4/c1-26(2,3)23(25(34)35)33-9-7-14(8-10-33)37-20-11-15-18(12-19(20)36-4)30-13-31-24(15)32-17-6-5-16(28)21(27)22(17)29/h5-6,11-14,23H,7-10H2,1-4H3,(H,34,35)(H,30,31,32).

What are the key properties of 2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid?

2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 534.99 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 69229794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).