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

C24H24N6O2S — CID 1173304

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3ncnc4c3cnn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C24H24N6O2S/c1-32-20-9-7-18(8-10-20)28-11-13-29(14-12-28)22(31)16-33-24-21-15-27-30(23(21)25-17-26-24)19-5-3-2-4-6-19/h2-10,15,17H,11-14,16H2,1H3
InChIKeySUHHOMNMURYGRM-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.27
Rot. Bonds6

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

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 1173304) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID1173304
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3ncnc4c3cnn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C24H24N6O2S/c1-32-20-9-7-18(8-10-20)28-11-13-29(14-12-28)22(31)16-33-24-21-15-27-30(23(21)25-17-26-24)19-5-3-2-4-6-19/h2-10,15,17H,11-14,16H2,1H3
InChIKeySUHHOMNMURYGRM-UHFFFAOYSA-N
XLogP3.27
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.27
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-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (CID 1173304) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is COc1ccc(N2CCN(C(=O)CSc3ncnc4c3cnn4-c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is SUHHOMNMURYGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-32-20-9-7-18(8-10-20)28-11-13-29(14-12-28)22(31)16-33-24-21-15-27-30(23(21)25-17-26-24)19-5-3-2-4-6-19/h2-10,15,17H,11-14,16H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 460.56 g/mol, XLogP of 3.27, 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-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 1173304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).