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

C30H35F2N7O4 — CID 10312249

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

N-(2,3-difluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 10312249) has the molecular formula C30H35F2N7O4 and a molecular weight of 595.65 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-difluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• PubChem CID: 10312249
• Molecular Formula: C30H35F2N7O4
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.27
• IUPAC Name: N-(2,3-difluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• SMILES: COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC(CCO)CC1
• InChI: InChI=1S/C30H35F2N7O4/c1-42-25-16-21-24(17-26(25)43-13-3-9-39-10-6-19(7-11-39)8-12-40)33-18-34-30(21)36-27-14-20(37-38-27)15-28(41)35-23-5-2-4-22(31)29(23)32/h2,4-5,14,16-19,40H,3,6-13,15H2,1H3,(H,35,41)(H2,33,34,36,37,38)
• InChIKey: KGXUJVJQAAUOTC-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 137.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	4.43
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-[4-(2-hydroxyethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The IUPAC name of N-(2,3-difluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (CID 10312249) is N-(2,3-difluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperidin-1-yl]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-[4-(2-hydroxyethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The canonical SMILES for N-(2,3-difluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC(CCO)CC1.

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

The InChIKey is KGXUJVJQAAUOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O4/c1-42-25-16-21-24(17-26(25)43-13-3-9-39-10-6-19(7-11-39)8-12-40)33-18-34-30(21)36-27-14-20(37-38-27)15-28(41)35-23-5-2-4-22(31)29(23)32/h2,4-5,14,16-19,40H,3,6-13,15H2,1H3,(H,35,41)(H2,33,34,36,37,38).

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

N-(2,3-difluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 595.65 g/mol, XLogP of 4.43, 13 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-[4-(2-hydroxyethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 10312249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).