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

C21H18N4O3S — CID 1154690

IUPAC1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C21H18N4O3S/c1-27-15-8-9-19(28-2)16(10-15)18(26)12-29-21-17-11-24-25(20(17)22-13-23-21)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyYBOPSEIFDRKKPD-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.81
Rot. Bonds7

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

1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 1154690) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID1154690
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C21H18N4O3S/c1-27-15-8-9-19(28-2)16(10-15)18(26)12-29-21-17-11-24-25(20(17)22-13-23-21)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyYBOPSEIFDRKKPD-UHFFFAOYSA-N
XLogP3.81
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (CID 1154690) is 1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is COc1ccc(OC)c(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is YBOPSEIFDRKKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-27-15-8-9-19(28-2)16(10-15)18(26)12-29-21-17-11-24-25(20(17)22-13-23-21)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 406.47 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 1154690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).