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

C29H33F2N7O4 — CID 68989844

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

2-[3-(3,5-difluoro-N-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide (PubChem CID 68989844) has the molecular formula C29H33F2N7O4 and a molecular weight of 581.62 g/mol. Its IUPAC name is 2-[3-(3,5-difluoro-N-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(3,5-difluoro-N-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
• PubChem CID: 68989844
• Molecular Formula: C29H33F2N7O4
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.26
• IUPAC Name: 2-[3-(3,5-difluoro-N-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
• SMILES: COc1cc2c(N(c3cc(F)cc(F)c3)c3cc(CC(N)=O)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
• InChI: InChI=1S/C29H33F2N7O4/c1-41-25-14-23-24(15-26(25)42-8-2-5-37-6-3-18(16-39)4-7-37)33-17-34-29(23)38(22-10-19(30)9-20(31)11-22)28-13-21(35-36-28)12-27(32)40/h9-11,13-15,17-18,39H,2-8,12,16H2,1H3,(H2,32,40)(H,35,36)
• InChIKey: AAUHAAVDSJYZPW-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 142.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	3.61
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-(3,5-difluoro-N-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?

The IUPAC name of 2-[3-(3,5-difluoro-N-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide (CID 68989844) is 2-[3-(3,5-difluoro-N-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide.

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

The canonical SMILES for 2-[3-(3,5-difluoro-N-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide is COc1cc2c(N(c3cc(F)cc(F)c3)c3cc(CC(N)=O)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1.

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

The InChIKey is AAUHAAVDSJYZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O4/c1-41-25-14-23-24(15-26(25)42-8-2-5-37-6-3-18(16-39)4-7-37)33-17-34-29(23)38(22-10-19(30)9-20(31)11-22)28-13-21(35-36-28)12-27(32)40/h9-11,13-15,17-18,39H,2-8,12,16H2,1H3,(H2,32,40)(H,35,36).

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

2-[3-(3,5-difluoro-N-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide has a molecular weight of 581.62 g/mol, XLogP of 3.61, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-difluoro-N-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 68989844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).