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

C28H31BrF3N7O3 — CID 24891868

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

5-[(4-bromophenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24891868) has the molecular formula C28H31BrF3N7O3 and a molecular weight of 650.50 g/mol. Its IUPAC name is 5-[(4-bromophenyl)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-bromophenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 24891868
• Molecular Formula: C28H31BrF3N7O3
• Molecular Weight: 650.50 g/mol
• Exact Mass: 649.16
• IUPAC Name: 5-[(4-bromophenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CC1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Br)cc2)C1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H30BrN7O.C2HF3O2/c1-18(2)15-21-26(35)34(16-19-6-8-20(27)9-7-19)23-24(31-21)29-17-30-25(23)33-13-11-32(12-14-33)22-5-3-4-10-28-22;3-2(4,5)1(6)7/h3-10,17-18,21H,11-16H2,1-2H3,(H,29,30,31);(H,6,7)
• InChIKey: LVKDSBKUYDXFLX-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.50
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)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-bromophenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 24891868) is 5-[(4-bromophenyl)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-bromophenyl)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-bromophenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is CC(C)CC1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Br)cc2)C1=O.O=C(O)C(F)(F)F.

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

The InChIKey is LVKDSBKUYDXFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN7O.C2HF3O2/c1-18(2)15-21-26(35)34(16-19-6-8-20(27)9-7-19)23-24(31-21)29-17-30-25(23)33-13-11-32(12-14-33)22-5-3-4-10-28-22;3-2(4,5)1(6)7/h3-10,17-18,21H,11-16H2,1-2H3,(H,29,30,31);(H,6,7).

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

5-[(4-bromophenyl)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 650.50 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromophenyl)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 24891868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).