N-[5-[[2-[2-(dimethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide

C48H42FN7O2 — CID 142710445

About N-[5-[[2-[2-(dimethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide

N-[5-[[2-[2-(dimethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide (PubChem CID 142710445) has the molecular formula C48H42FN7O2 and a molecular weight of 767.91 g/mol. Its IUPAC name is N-[5-[[2-[2-(dimethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[[2-[2-(dimethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide
• PubChem CID: 142710445
• Molecular Formula: C48H42FN7O2
• Molecular Weight: 767.91 g/mol
• Exact Mass: 767.34
• IUPAC Name: N-[5-[[2-[2-(dimethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide
• SMILES: CN(C)CCOc1ncc(F)c(Nc2ccc3c(c2)c(NC(=O)Cc2ccc(-c4ccccc4)cc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C48H42FN7O2/c1-55(2)29-30-58-47-50-33-42(49)46(53-47)51-40-27-28-43-41(32-40)45(52-44(57)31-34-23-25-36(26-24-34)35-15-7-3-8-16-35)54-56(43)48(37-17-9-4-10-18-37,38-19-11-5-12-20-38)39-21-13-6-14-22-39/h3-28,32-33H,29-31H2,1-2H3,(H,50,51,53)(H,52,54,57)
• InChIKey: MRTYCZHWRZEJGM-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.91
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[2-(dimethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide?

The IUPAC name of N-[5-[[2-[2-(dimethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide (CID 142710445) is N-[5-[[2-[2-(dimethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide.

What is the SMILES notation for N-[5-[[2-[2-(dimethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide?

The canonical SMILES for N-[5-[[2-[2-(dimethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide is CN(C)CCOc1ncc(F)c(Nc2ccc3c(c2)c(NC(=O)Cc2ccc(-c4ccccc4)cc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of N-[5-[[2-[2-(dimethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide?

The InChIKey is MRTYCZHWRZEJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42FN7O2/c1-55(2)29-30-58-47-50-33-42(49)46(53-47)51-40-27-28-43-41(32-40)45(52-44(57)31-34-23-25-36(26-24-34)35-15-7-3-8-16-35)54-56(43)48(37-17-9-4-10-18-37,38-19-11-5-12-20-38)39-21-13-6-14-22-39/h3-28,32-33H,29-31H2,1-2H3,(H,50,51,53)(H,52,54,57).

What are the key properties of N-[5-[[2-[2-(dimethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide?

N-[5-[[2-[2-(dimethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide has a molecular weight of 767.91 g/mol, XLogP of 9.34, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-[2-(dimethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 142710445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).