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

C33H33F3N6O4 — CID 24891880

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

7-benzyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24891880) has the molecular formula C33H33F3N6O4 and a molecular weight of 634.66 g/mol. Its IUPAC name is 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 24891880
• Molecular Formula: C33H33F3N6O4
• Molecular Weight: 634.66 g/mol
• Exact Mass: 634.25
• IUPAC Name: 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CN2C(=O)C(Cc3ccccc3)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H32N6O2.C2HF3O2/c1-39-26-14-12-24(13-15-26)21-37-28-29(34-27(31(37)38)20-23-8-4-2-5-9-23)32-22-33-30(28)36-18-16-35(17-19-36)25-10-6-3-7-11-25;3-2(4,5)1(6)7/h2-15,22,27H,16-21H2,1H3,(H,32,33,34);(H,6,7)
• InChIKey: MHDGJNQWPMYFOA-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.66
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 24891880) is 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is COc1ccc(CN2C(=O)C(Cc3ccccc3)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is MHDGJNQWPMYFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2.C2HF3O2/c1-39-26-14-12-24(13-15-26)21-37-28-29(34-27(31(37)38)20-23-8-4-2-5-9-23)32-22-33-30(28)36-18-16-35(17-19-36)25-10-6-3-7-11-25;3-2(4,5)1(6)7/h2-15,22,27H,16-21H2,1H3,(H,32,33,34);(H,6,7).

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

7-benzyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 634.66 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24891880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).