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

C27H28BrF3N6O3 — CID 24892599

IUPAC5-[(4-bromophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCCC1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Br)cc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27BrN6O.C2HF3O2/c1-2-21-25(33)32(16-18-8-10-19(26)11-9-18)22-23(29-21)27-17-28-24(22)31-14-12-30(13-15-31)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-11,17,21H,2,12-16H2,1H3,(H,27,28,29);(H,6,7)
InChIKeyAOVJDERMOLTKBC-UHFFFAOYSA-N
MW621.46 g/mol
LogP4.94
Rot. Bonds5

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

5-[(4-bromophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24892599) has the molecular formula C27H28BrF3N6O3 and a molecular weight of 621.46 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(4-bromophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
PubChem CID24892599
Molecular FormulaC27H28BrF3N6O3
Molecular Weight621.46 g/mol
Exact Mass620.14
IUPAC Name5-[(4-bromophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCCC1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Br)cc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27BrN6O.C2HF3O2/c1-2-21-25(33)32(16-18-8-10-19(26)11-9-18)22-23(29-21)27-17-28-24(22)31-14-12-30(13-15-31)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-11,17,21H,2,12-16H2,1H3,(H,27,28,29);(H,6,7)
InChIKeyAOVJDERMOLTKBC-UHFFFAOYSA-N
XLogP4.94
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.46
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(4-bromophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 24892599) is 5-[(4-bromophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(4-bromophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(4-bromophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is CCC1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Br)cc2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(4-bromophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is AOVJDERMOLTKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN6O.C2HF3O2/c1-2-21-25(33)32(16-18-8-10-19(26)11-9-18)22-23(29-21)27-17-28-24(22)31-14-12-30(13-15-31)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-11,17,21H,2,12-16H2,1H3,(H,27,28,29);(H,6,7).
What are the key properties of 5-[(4-bromophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
5-[(4-bromophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 621.46 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).