N-(2,3-difluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C28H31F2N7O4 — CID 67261491

About N-(2,3-difluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide

N-(2,3-difluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 67261491) has the molecular formula C28H31F2N7O4 and a molecular weight of 567.60 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-difluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 67261491
• Molecular Formula: C28H31F2N7O4
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.24
• IUPAC Name: N-(2,3-difluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2cc1OCCCN1CCC(O)CC1
• InChI: InChI=1S/C28H31F2N7O4/c1-40-24-12-20-23(13-25(24)41-11-3-8-36-9-6-19(38)7-10-36)31-17-32-28(20)34-18-14-33-37(15-18)16-26(39)35-22-5-2-4-21(29)27(22)30/h2,4-5,12-15,17,19,38H,3,6-11,16H2,1H3,(H,35,39)(H,31,32,34)
• InChIKey: OHPBNPCBSPIPMD-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 126.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 67261491) is N-(2,3-difluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

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

The canonical SMILES for N-(2,3-difluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2cc1OCCCN1CCC(O)CC1.

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

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

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

N-(2,3-difluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 567.60 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-difluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 67261491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).