2-[3-[[3-(3-fluorophenyl)-7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide

C28H34FN7O4 — CID 152767863

About 2-[3-[[3-(3-fluorophenyl)-7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide

2-[3-[[3-(3-fluorophenyl)-7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 152767863) has the molecular formula C28H34FN7O4 and a molecular weight of 551.62 g/mol. Its IUPAC name is 2-[3-[[3-(3-fluorophenyl)-7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[[3-(3-fluorophenyl)-7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide
• PubChem CID: 152767863
• Molecular Formula: C28H34FN7O4
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.27
• IUPAC Name: 2-[3-[[3-(3-fluorophenyl)-7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide
• SMILES: COc1cc2c(cc1OCCCN1CCCC(O)C1)NCN(c1cccc(F)c1)/C2=N/c1cc(CC(N)=O)[nH]n1
• InChI: InChI=1S/C28H34FN7O4/c1-39-24-14-22-23(15-25(24)40-10-4-9-35-8-3-7-21(37)16-35)31-17-36(20-6-2-5-18(29)11-20)28(22)32-27-13-19(33-34-27)12-26(30)38/h2,5-6,11,13-15,21,31,37H,3-4,7-10,12,16-17H2,1H3,(H2,30,38)(H,33,34)/b32-28+
• InChIKey: KJJVBPRQKMPTPY-VEWQFJOQSA-N
• XLogP: 2.78
• TPSA: 141.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(3-fluorophenyl)-7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide?

The IUPAC name of 2-[3-[[3-(3-fluorophenyl)-7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide (CID 152767863) is 2-[3-[[3-(3-fluorophenyl)-7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide.

What is the SMILES notation for 2-[3-[[3-(3-fluorophenyl)-7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide?

The canonical SMILES for 2-[3-[[3-(3-fluorophenyl)-7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide is COc1cc2c(cc1OCCCN1CCCC(O)C1)NCN(c1cccc(F)c1)/C2=N/c1cc(CC(N)=O)[nH]n1.

What is the InChIKey of 2-[3-[[3-(3-fluorophenyl)-7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide?

The InChIKey is KJJVBPRQKMPTPY-VEWQFJOQSA-N. The full InChI is InChI=1S/C28H34FN7O4/c1-39-24-14-22-23(15-25(24)40-10-4-9-35-8-3-7-21(37)16-35)31-17-36(20-6-2-5-18(29)11-20)28(22)32-27-13-19(33-34-27)12-26(30)38/h2,5-6,11,13-15,21,31,37H,3-4,7-10,12,16-17H2,1H3,(H2,30,38)(H,33,34)/b32-28+.

What are the key properties of 2-[3-[[3-(3-fluorophenyl)-7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide?

2-[3-[[3-(3-fluorophenyl)-7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 551.62 g/mol, XLogP of 2.78, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-(3-fluorophenyl)-7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxy-1,2-dihydroquinazolin-4-ylidene]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 152767863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).