2-[2-(3-fluorophenyl)-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-3H-pyrazol-1-yl]acetamide

C28H34FN7O4 — CID 68638289

About 2-[2-(3-fluorophenyl)-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-3H-pyrazol-1-yl]acetamide

2-[2-(3-fluorophenyl)-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-3H-pyrazol-1-yl]acetamide (PubChem CID 68638289) has the molecular formula C28H34FN7O4 and a molecular weight of 551.62 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-3H-pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(3-fluorophenyl)-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-3H-pyrazol-1-yl]acetamide
• PubChem CID: 68638289
• Molecular Formula: C28H34FN7O4
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.27
• IUPAC Name: 2-[2-(3-fluorophenyl)-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-3H-pyrazol-1-yl]acetamide
• SMILES: COc1cc2c(NC3=CN(CC(N)=O)N(c4cccc(F)c4)C3)ncnc2cc1OCCCN1CCC[C@H]1CO
• InChI: InChI=1S/C28H34FN7O4/c1-39-25-12-23-24(13-26(25)40-10-4-9-34-8-3-7-22(34)17-37)31-18-32-28(23)33-20-14-35(16-27(30)38)36(15-20)21-6-2-5-19(29)11-21/h2,5-6,11-14,18,22,37H,3-4,7-10,15-17H2,1H3,(H2,30,38)(H,31,32,33)/t22-/m0/s1
• InChIKey: JWKHFBOLXLXZFL-QFIPXVFZSA-N
• XLogP: 2.48
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-3H-pyrazol-1-yl]acetamide?

The IUPAC name of 2-[2-(3-fluorophenyl)-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-3H-pyrazol-1-yl]acetamide (CID 68638289) is 2-[2-(3-fluorophenyl)-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-3H-pyrazol-1-yl]acetamide.

What is the SMILES notation for 2-[2-(3-fluorophenyl)-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-3H-pyrazol-1-yl]acetamide?

The canonical SMILES for 2-[2-(3-fluorophenyl)-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-3H-pyrazol-1-yl]acetamide is COc1cc2c(NC3=CN(CC(N)=O)N(c4cccc(F)c4)C3)ncnc2cc1OCCCN1CCC[C@H]1CO.

What is the InChIKey of 2-[2-(3-fluorophenyl)-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-3H-pyrazol-1-yl]acetamide?

The InChIKey is JWKHFBOLXLXZFL-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34FN7O4/c1-39-25-12-23-24(13-26(25)40-10-4-9-34-8-3-7-22(34)17-37)31-18-32-28(23)33-20-14-35(16-27(30)38)36(15-20)21-6-2-5-19(29)11-21/h2,5-6,11-14,18,22,37H,3-4,7-10,15-17H2,1H3,(H2,30,38)(H,31,32,33)/t22-/m0/s1.

What are the key properties of 2-[2-(3-fluorophenyl)-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-3H-pyrazol-1-yl]acetamide?

2-[2-(3-fluorophenyl)-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-3H-pyrazol-1-yl]acetamide has a molecular weight of 551.62 g/mol, XLogP of 2.48, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-fluorophenyl)-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-3H-pyrazol-1-yl]acetamide is sourced from PubChem (CID 68638289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).