2-[3-(2,3-difluoro-N-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide

C28H31F2N7O4 — CID 68988406

About 2-[3-(2,3-difluoro-N-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide

2-[3-(2,3-difluoro-N-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide (PubChem CID 68988406) has the molecular formula C28H31F2N7O4 and a molecular weight of 567.60 g/mol. Its IUPAC name is 2-[3-(2,3-difluoro-N-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(2,3-difluoro-N-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
• PubChem CID: 68988406
• Molecular Formula: C28H31F2N7O4
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.24
• IUPAC Name: 2-[3-(2,3-difluoro-N-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
• SMILES: COc1cc2c(N(c3cc(CC(N)=O)[nH]n3)c3cccc(F)c3F)ncnc2cc1OCCCN1CCC(O)CC1
• InChI: InChI=1S/C28H31F2N7O4/c1-40-23-14-19-21(15-24(23)41-11-3-8-36-9-6-18(38)7-10-36)32-16-33-28(19)37(22-5-2-4-20(29)27(22)30)26-13-17(34-35-26)12-25(31)39/h2,4-5,13-16,18,38H,3,6-12H2,1H3,(H2,31,39)(H,34,35)
• InChIKey: PTERTRUJJLICKF-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 142.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-difluoro-N-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?

The IUPAC name of 2-[3-(2,3-difluoro-N-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide (CID 68988406) is 2-[3-(2,3-difluoro-N-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide.

What is the SMILES notation for 2-[3-(2,3-difluoro-N-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?

The canonical SMILES for 2-[3-(2,3-difluoro-N-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide is COc1cc2c(N(c3cc(CC(N)=O)[nH]n3)c3cccc(F)c3F)ncnc2cc1OCCCN1CCC(O)CC1.

What is the InChIKey of 2-[3-(2,3-difluoro-N-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?

The InChIKey is PTERTRUJJLICKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O4/c1-40-23-14-19-21(15-24(23)41-11-3-8-36-9-6-18(38)7-10-36)32-16-33-28(19)37(22-5-2-4-20(29)27(22)30)26-13-17(34-35-26)12-25(31)39/h2,4-5,13-16,18,38H,3,6-12H2,1H3,(H2,31,39)(H,34,35).

What are the key properties of 2-[3-(2,3-difluoro-N-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?

2-[3-(2,3-difluoro-N-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide has a molecular weight of 567.60 g/mol, XLogP of 3.36, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3-difluoro-N-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 68988406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).