1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-(2-fluoro-5-methylphenyl)urea

C25H24F3N7O2 — CID 59232226

About 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-(2-fluoro-5-methylphenyl)urea

1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 59232226) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-(2-fluoro-5-methylphenyl)urea
• PubChem CID: 59232226
• Molecular Formula: C25H24F3N7O2
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.19
• IUPAC Name: 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-(2-fluoro-5-methylphenyl)urea
• SMILES: Cc1ccc(F)c(NC(=O)Nc2cc(F)c(-c3cc(CN4CCOCC4)n4ncnc(N)c34)cc2F)c1
• InChI: InChI=1S/C25H24F3N7O2/c1-14-2-3-18(26)21(8-14)32-25(36)33-22-11-19(27)16(10-20(22)28)17-9-15(12-34-4-6-37-7-5-34)35-23(17)24(29)30-13-31-35/h2-3,8-11,13H,4-7,12H2,1H3,(H2,29,30,31)(H2,32,33,36)
• InChIKey: SACCIEHTUYGWFB-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 109.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-(2-fluoro-5-methylphenyl)urea?

The IUPAC name of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 59232226) is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-(2-fluoro-5-methylphenyl)urea.

What is the SMILES notation for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-(2-fluoro-5-methylphenyl)urea?

The canonical SMILES for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2cc(F)c(-c3cc(CN4CCOCC4)n4ncnc(N)c34)cc2F)c1.

What is the InChIKey of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-(2-fluoro-5-methylphenyl)urea?

The InChIKey is SACCIEHTUYGWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-14-2-3-18(26)21(8-14)32-25(36)33-22-11-19(27)16(10-20(22)28)17-9-15(12-34-4-6-37-7-5-34)35-23(17)24(29)30-13-31-35/h2-3,8-11,13H,4-7,12H2,1H3,(H2,29,30,31)(H2,32,33,36).

What are the key properties of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-(2-fluoro-5-methylphenyl)urea?

1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 511.51 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 59232226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).