2-[3-(N-[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]-2,3-difluoroanilino)-1H-pyrazol-5-yl]acetamide

C29H33F2N7O6 — CID 68989558

About 2-[3-(N-[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]-2,3-difluoroanilino)-1H-pyrazol-5-yl]acetamide

2-[3-(N-[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]-2,3-difluoroanilino)-1H-pyrazol-5-yl]acetamide (PubChem CID 68989558) has the molecular formula C29H33F2N7O6 and a molecular weight of 613.62 g/mol. Its IUPAC name is 2-[3-(N-[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]-2,3-difluoroanilino)-1H-pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(N-[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]-2,3-difluoroanilino)-1H-pyrazol-5-yl]acetamide
• PubChem CID: 68989558
• Molecular Formula: C29H33F2N7O6
• Molecular Weight: 613.62 g/mol
• Exact Mass: 613.25
• IUPAC Name: 2-[3-(N-[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]-2,3-difluoroanilino)-1H-pyrazol-5-yl]acetamide
• SMILES: COc1cc2c(N(c3cc(CC(N)=O)[nH]n3)c3cccc(F)c3F)ncnc2cc1OCCCN(CCO)CC1OCCO1
• InChI: InChI=1S/C29H33F2N7O6/c1-41-23-14-19-21(15-24(23)42-9-3-6-37(7-8-39)16-27-43-10-11-44-27)33-17-34-29(19)38(22-5-2-4-20(30)28(22)31)26-13-18(35-36-26)12-25(32)40/h2,4-5,13-15,17,27,39H,3,6-12,16H2,1H3,(H2,32,40)(H,35,36)
• InChIKey: AFHPJDOKVNZAKF-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 161.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.62
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(N-[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]-2,3-difluoroanilino)-1H-pyrazol-5-yl]acetamide?

The IUPAC name of 2-[3-(N-[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]-2,3-difluoroanilino)-1H-pyrazol-5-yl]acetamide (CID 68989558) is 2-[3-(N-[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]-2,3-difluoroanilino)-1H-pyrazol-5-yl]acetamide.

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

The canonical SMILES for 2-[3-(N-[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]-2,3-difluoroanilino)-1H-pyrazol-5-yl]acetamide is COc1cc2c(N(c3cc(CC(N)=O)[nH]n3)c3cccc(F)c3F)ncnc2cc1OCCCN(CCO)CC1OCCO1.

What is the InChIKey of 2-[3-(N-[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]-2,3-difluoroanilino)-1H-pyrazol-5-yl]acetamide?

The InChIKey is AFHPJDOKVNZAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O6/c1-41-23-14-19-21(15-24(23)42-9-3-6-37(7-8-39)16-27-43-10-11-44-27)33-17-34-29(19)38(22-5-2-4-20(30)28(22)31)26-13-18(35-36-26)12-25(32)40/h2,4-5,13-15,17,27,39H,3,6-12,16H2,1H3,(H2,32,40)(H,35,36).

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

2-[3-(N-[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]-2,3-difluoroanilino)-1H-pyrazol-5-yl]acetamide has a molecular weight of 613.62 g/mol, XLogP of 2.57, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(N-[7-[3-[1,3-dioxolan-2-ylmethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]-2,3-difluoroanilino)-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 68989558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).