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

C25H26N6O3S — CID 654294

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3ncnc4c3cnn4-c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C25H26N6O3S/c1-33-20-7-3-18(4-8-20)29-11-13-30(14-12-29)23(32)16-35-25-22-15-28-31(24(22)26-17-27-25)19-5-9-21(34-2)10-6-19/h3-10,15,17H,11-14,16H2,1-2H3
InChIKeyQONFECBDIHDYOK-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.27
Rot. Bonds7

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

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (PubChem CID 654294) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
PubChem CID654294
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3ncnc4c3cnn4-c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C25H26N6O3S/c1-33-20-7-3-18(4-8-20)29-11-13-30(14-12-29)23(32)16-35-25-22-15-28-31(24(22)26-17-27-25)19-5-9-21(34-2)10-6-19/h3-10,15,17H,11-14,16H2,1-2H3
InChIKeyQONFECBDIHDYOK-UHFFFAOYSA-N
XLogP3.27
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (CID 654294) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is COc1ccc(N2CCN(C(=O)CSc3ncnc4c3cnn4-c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The InChIKey is QONFECBDIHDYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-33-20-7-3-18(4-8-20)29-11-13-30(14-12-29)23(32)16-35-25-22-15-28-31(24(22)26-17-27-25)19-5-9-21(34-2)10-6-19/h3-10,15,17H,11-14,16H2,1-2H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone has a molecular weight of 490.59 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 654294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).