5-benzyl-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid

C28H32F3N7O3 — CID 51358927

IUPAC5-benzyl-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CC1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N7O.C2HF3O2/c1-19(2)16-21-26(34)33(17-20-8-4-3-5-9-20)23-24(30-21)28-18-29-25(23)32-14-12-31(13-15-32)22-10-6-7-11-27-22;3-2(4,5)1(6)7/h3-11,18-19,21H,12-17H2,1-2H3,(H,28,29,30);(H,6,7)
InChIKeyUTFZOPRGPHROLL-UHFFFAOYSA-N
MW571.60 g/mol
LogP4.20
Rot. Bonds6

About 5-benzyl-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid

5-benzyl-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 51358927) has the molecular formula C28H32F3N7O3 and a molecular weight of 571.60 g/mol. Its IUPAC name is 5-benzyl-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-benzyl-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
PubChem CID51358927
Molecular FormulaC28H32F3N7O3
Molecular Weight571.60 g/mol
Exact Mass571.25
IUPAC Name5-benzyl-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CC1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N7O.C2HF3O2/c1-19(2)16-21-26(34)33(17-20-8-4-3-5-9-20)23-24(30-21)28-18-29-25(23)32-14-12-31(13-15-32)22-10-6-7-11-27-22;3-2(4,5)1(6)7/h3-11,18-19,21H,12-17H2,1-2H3,(H,28,29,30);(H,6,7)
InChIKeyUTFZOPRGPHROLL-UHFFFAOYSA-N
XLogP4.20
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-benzyl-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 51358927) is 5-benzyl-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-benzyl-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-benzyl-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is CC(C)CC1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccccc2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-benzyl-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is UTFZOPRGPHROLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O.C2HF3O2/c1-19(2)16-21-26(34)33(17-20-8-4-3-5-9-20)23-24(30-21)28-18-29-25(23)32-14-12-31(13-15-32)22-10-6-7-11-27-22;3-2(4,5)1(6)7/h3-11,18-19,21H,12-17H2,1-2H3,(H,28,29,30);(H,6,7).
What are the key properties of 5-benzyl-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
5-benzyl-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 571.60 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 51358927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).