1-[4-[4-amino-6-[(2-methoxyethylamino)methyl]-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C29H34F4N8O3 — CID 67992632

About 1-[4-[4-amino-6-[(2-methoxyethylamino)methyl]-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-6-[(2-methoxyethylamino)methyl]-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 67992632) has the molecular formula C29H34F4N8O3 and a molecular weight of 618.64 g/mol. Its IUPAC name is 1-[4-[4-amino-6-[(2-methoxyethylamino)methyl]-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-6-[(2-methoxyethylamino)methyl]-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 67992632
• Molecular Formula: C29H34F4N8O3
• Molecular Weight: 618.64 g/mol
• Exact Mass: 618.27
• IUPAC Name: 1-[4-[4-amino-6-[(2-methoxyethylamino)methyl]-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: COCCNCC1=C(CN2CCOCC2)N2N=CN=C(N)C2C1c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
• InChI: InChI=1S/C29H34F4N8O3/c1-43-11-8-35-15-21-24(16-40-9-12-44-13-10-40)41-26(27(34)36-17-37-41)25(21)18-2-5-20(6-3-18)38-28(42)39-23-14-19(29(31,32)33)4-7-22(23)30/h2-7,14,17,25-26,35H,8-13,15-16H2,1H3,(H2,34,36,37)(H2,38,39,42)
• InChIKey: YEZLTTRLTHAJMV-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 128.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.64
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-[(2-methoxyethylamino)methyl]-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[4-amino-6-[(2-methoxyethylamino)methyl]-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 67992632) is 1-[4-[4-amino-6-[(2-methoxyethylamino)methyl]-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[4-amino-6-[(2-methoxyethylamino)methyl]-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[4-amino-6-[(2-methoxyethylamino)methyl]-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is COCCNCC1=C(CN2CCOCC2)N2N=CN=C(N)C2C1c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1.

What is the InChIKey of 1-[4-[4-amino-6-[(2-methoxyethylamino)methyl]-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The InChIKey is YEZLTTRLTHAJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4N8O3/c1-43-11-8-35-15-21-24(16-40-9-12-44-13-10-40)41-26(27(34)36-17-37-41)25(21)18-2-5-20(6-3-18)38-28(42)39-23-14-19(29(31,32)33)4-7-22(23)30/h2-7,14,17,25-26,35H,8-13,15-16H2,1H3,(H2,34,36,37)(H2,38,39,42).

What are the key properties of 1-[4-[4-amino-6-[(2-methoxyethylamino)methyl]-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

1-[4-[4-amino-6-[(2-methoxyethylamino)methyl]-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 618.64 g/mol, XLogP of 3.39, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-6-[(2-methoxyethylamino)methyl]-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67992632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).