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

C29H34F3N7O4 — CID 24891882

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

5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24891882) has the molecular formula C29H34F3N7O4 and a molecular weight of 601.63 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-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-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 24891882
• Molecular Formula: C29H34F3N7O4
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.26
• IUPAC Name: 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CN2C(=O)C(CC(C)C)Nc3ncnc(N4CCN(c5ccccn5)CC4)c32)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H33N7O2.C2HF3O2/c1-19(2)16-22-27(35)34(17-20-7-9-21(36-3)10-8-20)24-25(31-22)29-18-30-26(24)33-14-12-32(13-15-33)23-6-4-5-11-28-23;3-2(4,5)1(6)7/h4-11,18-19,22H,12-17H2,1-3H3,(H,29,30,31);(H,6,7)
• InChIKey: TZUYHXFJQNVSTA-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-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-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 24891882) is 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is COc1ccc(CN2C(=O)C(CC(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-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?

The InChIKey is TZUYHXFJQNVSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2.C2HF3O2/c1-19(2)16-22-27(35)34(17-20-7-9-21(36-3)10-8-20)24-25(31-22)29-18-30-26(24)33-14-12-32(13-15-33)23-6-4-5-11-28-23;3-2(4,5)1(6)7/h4-11,18-19,22H,12-17H2,1-3H3,(H,29,30,31);(H,6,7).

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

5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 601.63 g/mol, XLogP of 4.21, 7 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-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24891882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).