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

C25H23ClF2N4O5 — CID 90788962

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

2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methyl-4-oxobut-2-enoic acid (PubChem CID 90788962) has the molecular formula C25H23ClF2N4O5 and a molecular weight of 532.93 g/mol. Its IUPAC name is 2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methyl-4-oxobut-2-enoic acid
• PubChem CID: 90788962
• Molecular Formula: C25H23ClF2N4O5
• Molecular Weight: 532.93 g/mol
• Exact Mass: 532.13
• IUPAC Name: 2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methyl-4-oxobut-2-enoic acid
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCN(C(C(=O)O)=C(C)C=O)CC1
• InChI: InChI=1S/C25H23ClF2N4O5/c1-13(11-33)23(25(34)35)32-7-5-14(6-8-32)37-20-9-15-18(10-19(20)36-2)29-12-30-24(15)31-17-4-3-16(27)21(26)22(17)28/h3-4,9-12,14H,5-8H2,1-2H3,(H,34,35)(H,29,30,31)
• InChIKey: VOSCJFZYPOTCLL-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.93
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-methyl-4-oxobut-2-enoic acid?

The IUPAC name of 2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methyl-4-oxobut-2-enoic acid (CID 90788962) is 2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methyl-4-oxobut-2-enoic acid.

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

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

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

The InChIKey is VOSCJFZYPOTCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O5/c1-13(11-33)23(25(34)35)32-7-5-14(6-8-32)37-20-9-15-18(10-19(20)36-2)29-12-30-24(15)31-17-4-3-16(27)21(26)22(17)28/h3-4,9-12,14H,5-8H2,1-2H3,(H,34,35)(H,29,30,31).

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

2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 532.93 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 90788962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).