1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone

C25H26N6O2S — CID 650886

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3ncnc4c3cnn4-c3ccccc3C)CC2)cc1
InChIInChI=1S/C25H26N6O2S/c1-18-5-3-4-6-22(18)31-24-21(15-28-31)25(27-17-26-24)34-16-23(32)30-13-11-29(12-14-30)19-7-9-20(33-2)10-8-19/h3-10,15,17H,11-14,16H2,1-2H3
InChIKeyRYQZBQBRVYUODV-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.57
Rot. Bonds6

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (PubChem CID 650886) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
PubChem CID650886
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3ncnc4c3cnn4-c3ccccc3C)CC2)cc1
InChIInChI=1S/C25H26N6O2S/c1-18-5-3-4-6-22(18)31-24-21(15-28-31)25(27-17-26-24)34-16-23(32)30-13-11-29(12-14-30)19-7-9-20(33-2)10-8-19/h3-10,15,17H,11-14,16H2,1-2H3
InChIKeyRYQZBQBRVYUODV-UHFFFAOYSA-N
XLogP3.57
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (CID 650886) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is COc1ccc(N2CCN(C(=O)CSc3ncnc4c3cnn4-c3ccccc3C)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The InChIKey is RYQZBQBRVYUODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-18-5-3-4-6-22(18)31-24-21(15-28-31)25(27-17-26-24)34-16-23(32)30-13-11-29(12-14-30)19-7-9-20(33-2)10-8-19/h3-10,15,17H,11-14,16H2,1-2H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone has a molecular weight of 474.59 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 650886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).