1-(3,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone

C21H17FN4O3S — CID 16603767

IUPAC1-(3,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H17FN4O3S/c1-28-18-8-3-13(9-19(18)29-2)17(27)11-30-21-16-10-25-26(20(16)23-12-24-21)15-6-4-14(22)5-7-15/h3-10,12H,11H2,1-2H3
InChIKeySEGHSSIREAIAIK-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.95
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone

1-(3,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (PubChem CID 16603767) has the molecular formula C21H17FN4O3S and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
PubChem CID16603767
Molecular FormulaC21H17FN4O3S
Molecular Weight424.46 g/mol
Exact Mass424.10
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H17FN4O3S/c1-28-18-8-3-13(9-19(18)29-2)17(27)11-30-21-16-10-25-26(20(16)23-12-24-21)15-6-4-14(22)5-7-15/h3-10,12H,11H2,1-2H3
InChIKeySEGHSSIREAIAIK-UHFFFAOYSA-N
XLogP3.95
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (CID 16603767) is 1-(3,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is COc1ccc(C(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The InChIKey is SEGHSSIREAIAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3S/c1-28-18-8-3-13(9-19(18)29-2)17(27)11-30-21-16-10-25-26(20(16)23-12-24-21)15-6-4-14(22)5-7-15/h3-10,12H,11H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
1-(3,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone has a molecular weight of 424.46 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 16603767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).