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

C27H28F3N7O2 — CID 163552749

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

1-[4-[4-amino-6-methyl-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea (PubChem CID 163552749) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is 1-[4-[4-amino-6-methyl-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-6-methyl-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 163552749
• Molecular Formula: C27H28F3N7O2
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.23
• IUPAC Name: 1-[4-[4-amino-6-methyl-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
• SMILES: Cc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2c(C)c(CN3CCOCC3)n3ncnc(N)c23)cc1
• InChI: InChI=1S/C27H28F3N7O2/c1-16-3-6-19(27(28,29)30)13-21(16)35-26(38)34-20-7-4-18(5-8-20)23-17(2)22(14-36-9-11-39-12-10-36)37-24(23)25(31)32-15-33-37/h3-8,13,15H,9-12,14H2,1-2H3,(H2,31,32,33)(H2,34,35,38)
• InChIKey: FKKTWTZQTSPUOI-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 109.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-amino-6-methyl-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea (CID 163552749) is 1-[4-[4-amino-6-methyl-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[4-[4-amino-6-methyl-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea is Cc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2c(C)c(CN3CCOCC3)n3ncnc(N)c23)cc1.

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

The InChIKey is FKKTWTZQTSPUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-16-3-6-19(27(28,29)30)13-21(16)35-26(38)34-20-7-4-18(5-8-20)23-17(2)22(14-36-9-11-39-12-10-36)37-24(23)25(31)32-15-33-37/h3-8,13,15H,9-12,14H2,1-2H3,(H2,31,32,33)(H2,34,35,38).

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

1-[4-[4-amino-6-methyl-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 539.56 g/mol, XLogP of 5.09, 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-6-methyl-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 163552749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).