1-(2-fluorophenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

C22H19FN4OS — CID 3385999

IUPAC1-(2-fluorophenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCC(C)c1nc(SCC(=O)c2ccccc2F)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C22H19FN4OS/c1-14(2)20-25-21-17(12-24-27(21)15-8-4-3-5-9-15)22(26-20)29-13-19(28)16-10-6-7-11-18(16)23/h3-12,14H,13H2,1-2H3
InChIKeyPHHZFBJWZGXVDT-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.05
Rot. Bonds6

About 1-(2-fluorophenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

1-(2-fluorophenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 3385999) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID3385999
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name1-(2-fluorophenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCC(C)c1nc(SCC(=O)c2ccccc2F)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C22H19FN4OS/c1-14(2)20-25-21-17(12-24-27(21)15-8-4-3-5-9-15)22(26-20)29-13-19(28)16-10-6-7-11-18(16)23/h3-12,14H,13H2,1-2H3
InChIKeyPHHZFBJWZGXVDT-UHFFFAOYSA-N
XLogP5.05
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(2-fluorophenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (CID 3385999) is 1-(2-fluorophenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(2-fluorophenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(2-fluorophenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is CC(C)c1nc(SCC(=O)c2ccccc2F)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of 1-(2-fluorophenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is PHHZFBJWZGXVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c1-14(2)20-25-21-17(12-24-27(21)15-8-4-3-5-9-15)22(26-20)29-13-19(28)16-10-6-7-11-18(16)23/h3-12,14H,13H2,1-2H3.
What are the key properties of 1-(2-fluorophenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
1-(2-fluorophenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 406.49 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 3385999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).