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

C22H25ClF3N5O3 — CID 51358933

IUPAC5-[(4-chlorophenyl)methyl]-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCCC1Nc2ncnc(N3CCCCC3)c2N(Cc2ccc(Cl)cc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24ClN5O.C2HF3O2/c1-2-16-20(27)26(12-14-6-8-15(21)9-7-14)17-18(24-16)22-13-23-19(17)25-10-4-3-5-11-25;3-2(4,5)1(6)7/h6-9,13,16H,2-5,10-12H2,1H3,(H,22,23,24);(H,6,7)
InChIKeyFLDACYHRSIBDFA-UHFFFAOYSA-N
MW499.92 g/mol
LogP4.49
Rot. Bonds4

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

5-[(4-chlorophenyl)methyl]-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 51358933) has the molecular formula C22H25ClF3N5O3 and a molecular weight of 499.92 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
PubChem CID51358933
Molecular FormulaC22H25ClF3N5O3
Molecular Weight499.92 g/mol
Exact Mass499.16
IUPAC Name5-[(4-chlorophenyl)methyl]-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCCC1Nc2ncnc(N3CCCCC3)c2N(Cc2ccc(Cl)cc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24ClN5O.C2HF3O2/c1-2-16-20(27)26(12-14-6-8-15(21)9-7-14)17-18(24-16)22-13-23-19(17)25-10-4-3-5-11-25;3-2(4,5)1(6)7/h6-9,13,16H,2-5,10-12H2,1H3,(H,22,23,24);(H,6,7)
InChIKeyFLDACYHRSIBDFA-UHFFFAOYSA-N
XLogP4.49
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.92
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-6,8-dihydropteridin-7-one;hydrochloride
CID 154663189
Akt-IN-13
CID 154663213
4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one
CID 164762103
(5R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 164762118
4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid
CID 165095065
(5R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 168277332
4-[(1R,5S)-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-methyl-6,8-dihydropteridin-7-one
CID 168280307
4-Amino-N-(4-chlorobenzyl)-1-(8-oxo-8,9-dihydro-7H-purin-6-yl)-piperidine-4-carboxamide
CID 23658126
4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-7,8-dihydropteridin-6-one
CID 154663184
4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 154663233
(5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 154663235
4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 154663237

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 51358933) is 5-[(4-chlorophenyl)methyl]-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is CCC1Nc2ncnc(N3CCCCC3)c2N(Cc2ccc(Cl)cc2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is FLDACYHRSIBDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O.C2HF3O2/c1-2-16-20(27)26(12-14-6-8-15(21)9-7-14)17-18(24-16)22-13-23-19(17)25-10-4-3-5-11-25;3-2(4,5)1(6)7/h6-9,13,16H,2-5,10-12H2,1H3,(H,22,23,24);(H,6,7).
What are the key properties of 5-[(4-chlorophenyl)methyl]-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
5-[(4-chlorophenyl)methyl]-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 499.92 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 51358933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).