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

C29H33F2N7O4 — CID 10196735

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

N-(3,5-difluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 10196735) has the molecular formula C29H33F2N7O4 and a molecular weight of 581.62 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-difluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• PubChem CID: 10196735
• Molecular Formula: C29H33F2N7O4
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.26
• IUPAC Name: N-(3,5-difluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• SMILES: COc1cc2c(Nc3cc(CC(=O)Nc4cc(F)cc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
• InChI: InChI=1S/C29H33F2N7O4/c1-41-25-14-23-24(15-26(25)42-8-2-5-38-6-3-18(16-39)4-7-38)32-17-33-29(23)35-27-12-22(36-37-27)13-28(40)34-21-10-19(30)9-20(31)11-21/h9-12,14-15,17-18,39H,2-8,13,16H2,1H3,(H,34,40)(H2,32,33,35,36,37)
• InChIKey: LNXKRNKFQNYAGZ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 137.52 Ų
• H-Bond Donors: 4
• 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	4.04
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-(3,5-difluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The IUPAC name of N-(3,5-difluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (CID 10196735) is N-(3,5-difluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

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

The canonical SMILES for N-(3,5-difluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is COc1cc2c(Nc3cc(CC(=O)Nc4cc(F)cc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1.

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

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

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

N-(3,5-difluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 581.62 g/mol, XLogP of 4.04, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-difluorophenyl)-2-[3-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 10196735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).