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

C28H31F3N6O4 — CID 24891850

IUPAC7-ethyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCCC1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(OC)cc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30N6O2.C2HF3O2/c1-3-22-26(33)32(17-19-9-11-21(34-2)12-10-19)23-24(29-22)27-18-28-25(23)31-15-13-30(14-16-31)20-7-5-4-6-8-20;3-2(4,5)1(6)7/h4-12,18,22H,3,13-17H2,1-2H3,(H,27,28,29);(H,6,7)
InChIKeyMXAFHIUEAAWVAX-UHFFFAOYSA-N
MW572.59 g/mol
LogP4.18
Rot. Bonds6

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

7-ethyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24891850) has the molecular formula C28H31F3N6O4 and a molecular weight of 572.59 g/mol. Its IUPAC name is 7-ethyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-ethyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
PubChem CID24891850
Molecular FormulaC28H31F3N6O4
Molecular Weight572.59 g/mol
Exact Mass572.24
IUPAC Name7-ethyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCCC1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(OC)cc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30N6O2.C2HF3O2/c1-3-22-26(33)32(17-19-9-11-21(34-2)12-10-19)23-24(29-22)27-18-28-25(23)31-15-13-30(14-16-31)20-7-5-4-6-8-20;3-2(4,5)1(6)7/h4-12,18,22H,3,13-17H2,1-2H3,(H,27,28,29);(H,6,7)
InChIKeyMXAFHIUEAAWVAX-UHFFFAOYSA-N
XLogP4.18
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.59
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-ethyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 24891850) is 7-ethyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-ethyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-ethyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is CCC1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(OC)cc2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 7-ethyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is MXAFHIUEAAWVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2.C2HF3O2/c1-3-22-26(33)32(17-19-9-11-21(34-2)12-10-19)23-24(29-22)27-18-28-25(23)31-15-13-30(14-16-31)20-7-5-4-6-8-20;3-2(4,5)1(6)7/h4-12,18,22H,3,13-17H2,1-2H3,(H,27,28,29);(H,6,7).
What are the key properties of 7-ethyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
7-ethyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 572.59 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24891850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).