8-[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1-methylpyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione

C28H36N8O4 — CID 135430228

IUPAC8-[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1-methylpyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)N4CCN(Cc5ccccc5)CC4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C28H36N8O4/c1-4-11-35-26-24(27(38)36(12-5-2)28(35)39)29-25(30-26)21-17-22(31-32(21)3)40-19-23(37)34-15-13-33(14-16-34)18-20-9-7-6-8-10-20/h6-10,17H,4-5,11-16,18-19H2,1-3H3,(H,29,30)
InChIKeyIUAQQIVTXLHHSH-UHFFFAOYSA-N
MW548.65 g/mol
LogP1.83
Rot. Bonds10

About 8-[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1-methylpyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione

8-[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1-methylpyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 135430228) has the molecular formula C28H36N8O4 and a molecular weight of 548.65 g/mol. Its IUPAC name is 8-[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1-methylpyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1-methylpyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID135430228
Molecular FormulaC28H36N8O4
Molecular Weight548.65 g/mol
Exact Mass548.29
IUPAC Name8-[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1-methylpyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)N4CCN(Cc5ccccc5)CC4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C28H36N8O4/c1-4-11-35-26-24(27(38)36(12-5-2)28(35)39)29-25(30-26)21-17-22(31-32(21)3)40-19-23(37)34-15-13-33(14-16-34)18-20-9-7-6-8-10-20/h6-10,17H,4-5,11-16,18-19H2,1-3H3,(H,29,30)
InChIKeyIUAQQIVTXLHHSH-UHFFFAOYSA-N
XLogP1.83
TPSA123.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1-methylpyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1-methylpyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 135430228) is 8-[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1-methylpyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1-methylpyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1-methylpyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)N4CCN(Cc5ccccc5)CC4)nn3C)nc2n(CCC)c1=O.
What is the InChIKey of 8-[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1-methylpyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is IUAQQIVTXLHHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O4/c1-4-11-35-26-24(27(38)36(12-5-2)28(35)39)29-25(30-26)21-17-22(31-32(21)3)40-19-23(37)34-15-13-33(14-16-34)18-20-9-7-6-8-10-20/h6-10,17H,4-5,11-16,18-19H2,1-3H3,(H,29,30).
What are the key properties of 8-[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1-methylpyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1-methylpyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 548.65 g/mol, XLogP of 1.83, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1-methylpyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 135430228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).