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

C32H30ClF3N6O3 — CID 24891874

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

7-benzyl-5-[(4-chlorophenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24891874) has the molecular formula C32H30ClF3N6O3 and a molecular weight of 639.08 g/mol. Its IUPAC name is 7-benzyl-5-[(4-chlorophenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-benzyl-5-[(4-chlorophenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 24891874
• Molecular Formula: C32H30ClF3N6O3
• Molecular Weight: 639.08 g/mol
• Exact Mass: 638.20
• IUPAC Name: 7-benzyl-5-[(4-chlorophenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C30H29ClN6O.C2HF3O2/c31-24-13-11-23(12-14-24)20-37-27-28(34-26(30(37)38)19-22-7-3-1-4-8-22)32-21-33-29(27)36-17-15-35(16-18-36)25-9-5-2-6-10-25;3-2(4,5)1(6)7/h1-14,21,26H,15-20H2,(H,32,33,34);(H,6,7)
• InChIKey: GYAYYWJTUWEPGA-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.08
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-benzyl-5-[(4-chlorophenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 24891874) is 7-benzyl-5-[(4-chlorophenyl)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-chlorophenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-benzyl-5-[(4-chlorophenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N1Cc1ccc(Cl)cc1.

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

The InChIKey is GYAYYWJTUWEPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O.C2HF3O2/c31-24-13-11-23(12-14-24)20-37-27-28(34-26(30(37)38)19-22-7-3-1-4-8-22)32-21-33-29(27)36-17-15-35(16-18-36)25-9-5-2-6-10-25;3-2(4,5)1(6)7/h1-14,21,26H,15-20H2,(H,32,33,34);(H,6,7).

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

7-benzyl-5-[(4-chlorophenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 639.08 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-5-[(4-chlorophenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24891874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).