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

C31H27ClF3N5O3 — CID 24892478

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

7-benzyl-5-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24892478) has the molecular formula C31H27ClF3N5O3 and a molecular weight of 610.04 g/mol. Its IUPAC name is 7-benzyl-5-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-benzyl-5-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 24892478
• Molecular Formula: C31H27ClF3N5O3
• Molecular Weight: 610.04 g/mol
• Exact Mass: 609.18
• IUPAC Name: 7-benzyl-5-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCc4ccccc4C3)c2N1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C29H26ClN5O.C2HF3O2/c30-24-12-10-21(11-13-24)17-35-26-27(33-25(29(35)36)16-20-6-2-1-3-7-20)31-19-32-28(26)34-15-14-22-8-4-5-9-23(22)18-34;3-2(4,5)1(6)7/h1-13,19,25H,14-18H2,(H,31,32,33);(H,6,7)
• InChIKey: ZVFKCJNCCGSRBG-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.04
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-benzyl-5-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 24892478) is 7-benzyl-5-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 7-benzyl-5-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCc4ccccc4C3)c2N1Cc1ccc(Cl)cc1.

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

The InChIKey is ZVFKCJNCCGSRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O.C2HF3O2/c30-24-12-10-21(11-13-24)17-35-26-27(33-25(29(35)36)16-20-6-2-1-3-7-20)31-19-32-28(26)34-15-14-22-8-4-5-9-23(22)18-34;3-2(4,5)1(6)7/h1-13,19,25H,14-18H2,(H,31,32,33);(H,6,7).

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

7-benzyl-5-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 610.04 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-5-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).