5-benzyl-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid

C22H26F3N5O3 — CID 24892480

IUPAC5-benzyl-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCCC1Nc2ncnc(N3CCCCC3)c2N(Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N5O.C2HF3O2/c1-2-16-20(26)25(13-15-9-5-3-6-10-15)17-18(23-16)21-14-22-19(17)24-11-7-4-8-12-24;3-2(4,5)1(6)7/h3,5-6,9-10,14,16H,2,4,7-8,11-13H2,1H3,(H,21,22,23);(H,6,7)
InChIKeyBRCMAGMAFJRYBI-UHFFFAOYSA-N
MW465.48 g/mol
LogP3.84
Rot. Bonds4

About 5-benzyl-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid

5-benzyl-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24892480) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is 5-benzyl-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-benzyl-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
PubChem CID24892480
Molecular FormulaC22H26F3N5O3
Molecular Weight465.48 g/mol
Exact Mass465.20
IUPAC Name5-benzyl-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCCC1Nc2ncnc(N3CCCCC3)c2N(Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N5O.C2HF3O2/c1-2-16-20(26)25(13-15-9-5-3-6-10-15)17-18(23-16)21-14-22-19(17)24-11-7-4-8-12-24;3-2(4,5)1(6)7/h3,5-6,9-10,14,16H,2,4,7-8,11-13H2,1H3,(H,21,22,23);(H,6,7)
InChIKeyBRCMAGMAFJRYBI-UHFFFAOYSA-N
XLogP3.84
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-benzyl-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 46240841
8-[(4-Fluorophenyl)methyl]-2-piperazin-1-ylpteridin-7-one
CID 3234216
7-Benzyl-5-[(4-methylphenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891858
7-Ethyl-5-[(4-methylphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891860
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
7-Benzyl-5-[(4-bromophenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891864
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
7-Benzyl-5-[(4-chlorophenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891874
CID 24891876
CID 24891876
7-Benzyl-5-[(4-chlorophenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24892476
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
5-[(4-Chlorophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24892484

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-benzyl-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 24892480) is 5-benzyl-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-benzyl-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-benzyl-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is CCC1Nc2ncnc(N3CCCCC3)c2N(Cc2ccccc2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-benzyl-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is BRCMAGMAFJRYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O.C2HF3O2/c1-2-16-20(26)25(13-15-9-5-3-6-10-15)17-18(23-16)21-14-22-19(17)24-11-7-4-8-12-24;3-2(4,5)1(6)7/h3,5-6,9-10,14,16H,2,4,7-8,11-13H2,1H3,(H,21,22,23);(H,6,7).
What are the key properties of 5-benzyl-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
5-benzyl-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 465.48 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).