5-(2-methoxyphenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one

C24H24N6O3S — CID 3282714

IUPAC5-(2-methoxyphenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2[nH]ncc2c1=O
InChIInChI=1S/C24H24N6O3S/c1-33-20-10-6-5-9-19(20)30-23(32)18-15-25-27-22(18)26-24(30)34-16-21(31)29-13-11-28(12-14-29)17-7-3-2-4-8-17/h2-10,15H,11-14,16H2,1H3,(H,25,27)
InChIKeyFEAKUSXDGFCVOK-UHFFFAOYSA-N
MW476.56 g/mol
LogP2.56
Rot. Bonds6

About 5-(2-methoxyphenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one

5-(2-methoxyphenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 3282714) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID3282714
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name5-(2-methoxyphenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2[nH]ncc2c1=O
InChIInChI=1S/C24H24N6O3S/c1-33-20-10-6-5-9-19(20)30-23(32)18-15-25-27-22(18)26-24(30)34-16-21(31)29-13-11-28(12-14-29)17-7-3-2-4-8-17/h2-10,15H,11-14,16H2,1H3,(H,25,27)
InChIKeyFEAKUSXDGFCVOK-UHFFFAOYSA-N
XLogP2.56
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(2-methoxyphenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 3282714) is 5-(2-methoxyphenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-methoxyphenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-methoxyphenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccccc1-n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2[nH]ncc2c1=O.
What is the InChIKey of 5-(2-methoxyphenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FEAKUSXDGFCVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-33-20-10-6-5-9-19(20)30-23(32)18-15-25-27-22(18)26-24(30)34-16-21(31)29-13-11-28(12-14-29)17-7-3-2-4-8-17/h2-10,15H,11-14,16H2,1H3,(H,25,27).
What are the key properties of 5-(2-methoxyphenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
5-(2-methoxyphenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 476.56 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 3282714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).