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

C24H22Cl2FN7O2 — CID 59232176

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

1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 59232176) has the molecular formula C24H22Cl2FN7O2 and a molecular weight of 530.39 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-fluorophenyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea
• PubChem CID: 59232176
• Molecular Formula: C24H22Cl2FN7O2
• Molecular Weight: 530.39 g/mol
• Exact Mass: 529.12
• IUPAC Name: 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea
• SMILES: Nc1ncnn2c(CN3CCOCC3)cc(-c3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)c(F)c3)c12
• InChI: InChI=1S/C24H22Cl2FN7O2/c25-18-3-2-15(10-19(18)26)31-24(35)32-21-4-1-14(9-20(21)27)17-11-16(12-33-5-7-36-8-6-33)34-22(17)23(28)29-13-30-34/h1-4,9-11,13H,5-8,12H2,(H2,28,29,30)(H2,31,32,35)
• InChIKey: JGHFPSYNQYVMKQ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 109.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.39
LogP ≤ 5	4.90
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-fluorophenyl]-3-(3,4-dichlorophenyl)urea?

The IUPAC name of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea (CID 59232176) is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)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-fluorophenyl]-3-(3,4-dichlorophenyl)urea?

The canonical SMILES for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea is Nc1ncnn2c(CN3CCOCC3)cc(-c3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)c(F)c3)c12.

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

The InChIKey is JGHFPSYNQYVMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN7O2/c25-18-3-2-15(10-19(18)26)31-24(35)32-21-4-1-14(9-20(21)27)17-11-16(12-33-5-7-36-8-6-33)34-22(17)23(28)29-13-30-34/h1-4,9-11,13H,5-8,12H2,(H2,28,29,30)(H2,31,32,35).

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-fluorophenyl]-3-(3,4-dichlorophenyl)urea?

1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 530.39 g/mol, XLogP of 4.90, 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-fluorophenyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 59232176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).