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

C27H29F3N6O4 — CID 51358939

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

5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 51358939) has the molecular formula C27H29F3N6O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 51358939
• Molecular Formula: C27H29F3N6O4
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.22
• IUPAC Name: 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CN2C(=O)C(C)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H28N6O2.C2HF3O2/c1-18-25(32)31(16-19-8-10-21(33-2)11-9-19)22-23(28-18)26-17-27-24(22)30-14-12-29(13-15-30)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-11,17-18H,12-16H2,1-2H3,(H,26,27,28);(H,6,7)
• InChIKey: NOHWEGRIXHZQCP-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 51358939) is 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-phenylpiperazin-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-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is COc1ccc(CN2C(=O)C(C)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is NOHWEGRIXHZQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2.C2HF3O2/c1-18-25(32)31(16-19-8-10-21(33-2)11-9-19)22-23(28-18)26-17-27-24(22)30-14-12-29(13-15-30)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-11,17-18H,12-16H2,1-2H3,(H,26,27,28);(H,6,7).

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

5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 558.56 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 51358939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).