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

C30H35F3N6O4 — CID 24892513

IUPAC5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C(=O)C(CC(C)C)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N6O2.C2HF3O2/c1-20(2)17-24-28(35)34(18-21-9-11-23(36-3)12-10-21)25-26(31-24)29-19-30-27(25)33-15-13-32(14-16-33)22-7-5-4-6-8-22;3-2(4,5)1(6)7/h4-12,19-20,24H,13-18H2,1-3H3,(H,29,30,31);(H,6,7)
InChIKeyUODBDLUQMCOHPE-UHFFFAOYSA-N
MW600.64 g/mol
LogP4.82
Rot. Bonds7

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

5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24892513) has the molecular formula C30H35F3N6O4 and a molecular weight of 600.64 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
PubChem CID24892513
Molecular FormulaC30H35F3N6O4
Molecular Weight600.64 g/mol
Exact Mass600.27
IUPAC Name5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C(=O)C(CC(C)C)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N6O2.C2HF3O2/c1-20(2)17-24-28(35)34(18-21-9-11-23(36-3)12-10-21)25-26(31-24)29-19-30-27(25)33-15-13-32(14-16-33)22-7-5-4-6-8-22;3-2(4,5)1(6)7/h4-12,19-20,24H,13-18H2,1-3H3,(H,29,30,31);(H,6,7)
InChIKeyUODBDLUQMCOHPE-UHFFFAOYSA-N
XLogP4.82
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.64
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 24892513) is 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is COc1ccc(CN2C(=O)C(CC(C)C)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is UODBDLUQMCOHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2.C2HF3O2/c1-20(2)17-24-28(35)34(18-21-9-11-23(36-3)12-10-21)25-26(31-24)29-19-30-27(25)33-15-13-32(14-16-33)22-7-5-4-6-8-22;3-2(4,5)1(6)7/h4-12,19-20,24H,13-18H2,1-3H3,(H,29,30,31);(H,6,7).
What are the key properties of 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 600.64 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).