5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid

C26H28F3N7O4 — CID 53313052

About 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid

5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 53313052) has the molecular formula C26H28F3N7O4 and a molecular weight of 559.55 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 53313052
• Molecular Formula: C26H28F3N7O4
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.22
• IUPAC Name: 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CN2C(=O)C(C)Nc3ncnc(N4CCN(c5ccccn5)CC4)c32)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N7O2.C2HF3O2/c1-17-24(32)31(15-18-6-8-19(33-2)9-7-18)21-22(28-17)26-16-27-23(21)30-13-11-29(12-14-30)20-5-3-4-10-25-20;3-2(4,5)1(6)7/h3-10,16-17H,11-15H2,1-2H3,(H,26,27,28);(H,6,7)
• InChIKey: ASIVHUXLDQVQCA-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 53313052) is 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is COc1ccc(CN2C(=O)C(C)Nc3ncnc(N4CCN(c5ccccn5)CC4)c32)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?

The InChIKey is ASIVHUXLDQVQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2.C2HF3O2/c1-17-24(32)31(15-18-6-8-19(33-2)9-7-18)21-22(28-17)26-16-27-23(21)30-13-11-29(12-14-30)20-5-3-4-10-25-20;3-2(4,5)1(6)7/h3-10,16-17H,11-15H2,1-2H3,(H,26,27,28);(H,6,7).

What are the key properties of 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?

5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 559.55 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53313052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).