2-[3-[[7-[3-(2,2-ditert-butylpiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide

C36H48FN7O3 — CID 173170922

About 2-[3-[[7-[3-(2,2-ditert-butylpiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide

2-[3-[[7-[3-(2,2-ditert-butylpiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 173170922) has the molecular formula C36H48FN7O3 and a molecular weight of 645.82 g/mol. Its IUPAC name is 2-[3-[[7-[3-(2,2-ditert-butylpiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[[7-[3-(2,2-ditert-butylpiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 173170922
• Molecular Formula: C36H48FN7O3
• Molecular Weight: 645.82 g/mol
• Exact Mass: 645.38
• IUPAC Name: 2-[3-[[7-[3-(2,2-ditert-butylpiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
• SMILES: COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCCCC1(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C36H48FN7O3/c1-34(2,3)36(35(4,5)6)14-8-9-15-44(36)16-11-17-47-30-22-28-27(21-29(30)46-7)33(39-23-38-28)41-31-19-26(42-43-31)20-32(45)40-25-13-10-12-24(37)18-25/h10,12-13,18-19,21-23H,8-9,11,14-17,20H2,1-7H3,(H,40,45)(H2,38,39,41,42,43)
• InChIKey: KLSICFVHJRYURF-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 117.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.82
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
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 2-[3-[[7-[3-(2,2-ditert-butylpiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[3-[[7-[3-(2,2-ditert-butylpiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide (CID 173170922) is 2-[3-[[7-[3-(2,2-ditert-butylpiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[3-[[7-[3-(2,2-ditert-butylpiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[3-[[7-[3-(2,2-ditert-butylpiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide is COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCCCC1(C(C)(C)C)C(C)(C)C.

What is the InChIKey of 2-[3-[[7-[3-(2,2-ditert-butylpiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?

The InChIKey is KLSICFVHJRYURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48FN7O3/c1-34(2,3)36(35(4,5)6)14-8-9-15-44(36)16-11-17-47-30-22-28-27(21-29(30)46-7)33(39-23-38-28)41-31-19-26(42-43-31)20-32(45)40-25-13-10-12-24(37)18-25/h10,12-13,18-19,21-23H,8-9,11,14-17,20H2,1-7H3,(H,40,45)(H2,38,39,41,42,43).

What are the key properties of 2-[3-[[7-[3-(2,2-ditert-butylpiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?

2-[3-[[7-[3-(2,2-ditert-butylpiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 645.82 g/mol, XLogP of 7.51, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[7-[3-(2,2-ditert-butylpiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 173170922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).