5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine

C23H29F3N8O3S — CID 146544519

About 5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine

5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 146544519) has the molecular formula C23H29F3N8O3S and a molecular weight of 554.60 g/mol. Its IUPAC name is 5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 146544519
• Molecular Formula: C23H29F3N8O3S
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.20
• IUPAC Name: 5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1c(CN2CCN(S(C)(=O)=O)CC2)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12
• InChI: InChI=1S/C23H29F3N8O3S/c1-15-16(14-31-3-5-33(6-4-31)38(2,35)36)11-19-22(32-7-9-37-10-8-32)29-21(30-34(15)19)17-13-28-20(27)12-18(17)23(24,25)26/h11-13H,3-10,14H2,1-2H3,(H2,27,28)
• InChIKey: MHUOZVMZDQCJPQ-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 122.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 146544519) is 5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine is Cc1c(CN2CCN(S(C)(=O)=O)CC2)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12.

What is the InChIKey of 5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?

The InChIKey is MHUOZVMZDQCJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N8O3S/c1-15-16(14-31-3-5-33(6-4-31)38(2,35)36)11-19-22(32-7-9-37-10-8-32)29-21(30-34(15)19)17-13-28-20(27)12-18(17)23(24,25)26/h11-13H,3-10,14H2,1-2H3,(H2,27,28).

What are the key properties of 5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?

5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 554.60 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 146544519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).