2-[1-[[6-amino-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C26H22F3N7O3 — CID 118433912

About 2-[1-[[6-amino-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[1-[[6-amino-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 118433912) has the molecular formula C26H22F3N7O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[1-[[6-amino-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 118433912
• Molecular Formula: C26H22F3N7O3
• Molecular Weight: 537.50 g/mol
• Exact Mass: 537.17
• IUPAC Name: 2-[1-[[6-amino-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: Cc1ccn2nc(C(C)Nc3ncnc(N)c3-c3cc(O)cc(OC(F)(F)F)c3)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C26H22F3N7O3/c1-14-8-9-35-21(14)25(38)36(17-6-4-3-5-7-17)24(34-35)15(2)33-23-20(22(30)31-13-32-23)16-10-18(37)12-19(11-16)39-26(27,28)29/h3-13,15,37H,1-2H3,(H3,30,31,32,33)
• InChIKey: RQMQSWJBRQMWBP-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 132.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.50
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-amino-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[1-[[6-amino-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 118433912) is 2-[1-[[6-amino-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[1-[[6-amino-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[1-[[6-amino-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ccn2nc(C(C)Nc3ncnc(N)c3-c3cc(O)cc(OC(F)(F)F)c3)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of 2-[1-[[6-amino-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is RQMQSWJBRQMWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O3/c1-14-8-9-35-21(14)25(38)36(17-6-4-3-5-7-17)24(34-35)15(2)33-23-20(22(30)31-13-32-23)16-10-18(37)12-19(11-16)39-26(27,28)29/h3-13,15,37H,1-2H3,(H3,30,31,32,33).

What are the key properties of 2-[1-[[6-amino-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

2-[1-[[6-amino-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 537.50 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-amino-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118433912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).