5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid

C25H23BrF3N5O3 — CID 24891862

About 5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid

5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24891862) has the molecular formula C25H23BrF3N5O3 and a molecular weight of 578.39 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 24891862
• Molecular Formula: C25H23BrF3N5O3
• Molecular Weight: 578.39 g/mol
• Exact Mass: 577.09
• IUPAC Name: 5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
• SMILES: CC1Nc2ncnc(N3CCc4ccccc4C3)c2N(Cc2ccc(Br)cc2)C1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H22BrN5O.C2HF3O2/c1-15-23(30)29(12-16-6-8-19(24)9-7-16)20-21(27-15)25-14-26-22(20)28-11-10-17-4-2-3-5-18(17)13-28;3-2(4,5)1(6)7/h2-9,14-15H,10-13H2,1H3,(H,25,26,27);(H,6,7)
• InChIKey: PUWSITCROQJMFQ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.39
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 24891862) is 5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is CC1Nc2ncnc(N3CCc4ccccc4C3)c2N(Cc2ccc(Br)cc2)C1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?

The InChIKey is PUWSITCROQJMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O.C2HF3O2/c1-15-23(30)29(12-16-6-8-19(24)9-7-16)20-21(27-15)25-14-26-22(20)28-11-10-17-4-2-3-5-18(17)13-28;3-2(4,5)1(6)7/h2-9,14-15H,10-13H2,1H3,(H,25,26,27);(H,6,7).

What are the key properties of 5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?

5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 578.39 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24891862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).