1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione;methanesulfonic acid

C31H44N6O9S2 — CID 3087870

IUPAC1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(C(OCCN2CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H36N6O3.2CH4O3S/c1-22-9-11-24(12-10-22)26(23-7-5-4-6-8-23)38-20-19-34-15-13-33(14-16-34)17-18-35-21-30-27-25(35)28(36)32(3)29(37)31(27)2;2*1-5(2,3)4/h4-12,21,26H,13-20H2,1-3H3;2*1H3,(H,2,3,4)
InChIKeyWCQCZKYNBCUJLZ-UHFFFAOYSA-N
MW708.86 g/mol
LogP1.17
Rot. Bonds9

About 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione;methanesulfonic acid

1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione;methanesulfonic acid (PubChem CID 3087870) has the molecular formula C31H44N6O9S2 and a molecular weight of 708.86 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione;methanesulfonic acid.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione;methanesulfonic acid
PubChem CID3087870
Molecular FormulaC31H44N6O9S2
Molecular Weight708.86 g/mol
Exact Mass708.26
IUPAC Name1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(C(OCCN2CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H36N6O3.2CH4O3S/c1-22-9-11-24(12-10-22)26(23-7-5-4-6-8-23)38-20-19-34-15-13-33(14-16-34)17-18-35-21-30-27-25(35)28(36)32(3)29(37)31(27)2;2*1-5(2,3)4/h4-12,21,26H,13-20H2,1-3H3;2*1H3,(H,2,3,4)
InChIKeyWCQCZKYNBCUJLZ-UHFFFAOYSA-N
XLogP1.17
TPSA186.27 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione;methanesulfonic acid?
The IUPAC name of 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione;methanesulfonic acid (CID 3087870) is 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione;methanesulfonic acid.
What is the SMILES notation for 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione;methanesulfonic acid?
The canonical SMILES for 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(C(OCCN2CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c2ccccc2)cc1.
What is the InChIKey of 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione;methanesulfonic acid?
The InChIKey is WCQCZKYNBCUJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3.2CH4O3S/c1-22-9-11-24(12-10-22)26(23-7-5-4-6-8-23)38-20-19-34-15-13-33(14-16-34)17-18-35-21-30-27-25(35)28(36)32(3)29(37)31(27)2;2*1-5(2,3)4/h4-12,21,26H,13-20H2,1-3H3;2*1H3,(H,2,3,4).
What are the key properties of 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione;methanesulfonic acid?
1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione;methanesulfonic acid has a molecular weight of 708.86 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione;methanesulfonic acid is sourced from PubChem (CID 3087870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).