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

C30H37F2N7O4 — CID 10129182

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

N-(2,3-difluorophenyl)-2-[3-[[7-[3-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 10129182) has the molecular formula C30H37F2N7O4 and a molecular weight of 597.67 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[3-[[7-[3-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-difluorophenyl)-2-[3-[[7-[3-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• PubChem CID: 10129182
• Molecular Formula: C30H37F2N7O4
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.29
• IUPAC Name: N-(2,3-difluorophenyl)-2-[3-[[7-[3-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• SMILES: COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN(CCO)CC(C)(C)C
• InChI: InChI=1S/C30H37F2N7O4/c1-30(2,3)17-39(10-11-40)9-6-12-43-25-16-23-20(15-24(25)42-4)29(34-18-33-23)36-26-13-19(37-38-26)14-27(41)35-22-8-5-7-21(31)28(22)32/h5,7-8,13,15-16,18,40H,6,9-12,14,17H2,1-4H3,(H,35,41)(H2,33,34,36,37,38)
• InChIKey: QRLPHJBXROKHJM-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 137.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
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 N-(2,3-difluorophenyl)-2-[3-[[7-[3-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The IUPAC name of N-(2,3-difluorophenyl)-2-[3-[[7-[3-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (CID 10129182) is N-(2,3-difluorophenyl)-2-[3-[[7-[3-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

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

The canonical SMILES for N-(2,3-difluorophenyl)-2-[3-[[7-[3-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN(CCO)CC(C)(C)C.

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

The InChIKey is QRLPHJBXROKHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O4/c1-30(2,3)17-39(10-11-40)9-6-12-43-25-16-23-20(15-24(25)42-4)29(34-18-33-23)36-26-13-19(37-38-26)14-27(41)35-22-8-5-7-21(31)28(22)32/h5,7-8,13,15-16,18,40H,6,9-12,14,17H2,1-4H3,(H,35,41)(H2,33,34,36,37,38).

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

N-(2,3-difluorophenyl)-2-[3-[[7-[3-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 597.67 g/mol, XLogP of 4.67, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-difluorophenyl)-2-[3-[[7-[3-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 10129182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).