2-(4-fluorophenyl)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

C20H25FN6OS — CID 16901165

IUPAC2-(4-fluorophenyl)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C20H25FN6OS/c1-13(2)11-23-18-16-12-24-27(19(16)26-20(25-18)29-3)9-8-22-17(28)10-14-4-6-15(21)7-5-14/h4-7,12-13H,8-11H2,1-3H3,(H,22,28)(H,23,25,26)
InChIKeySCHZPZOPMMLFRG-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.11
Rot. Bonds9

About 2-(4-fluorophenyl)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

2-(4-fluorophenyl)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 16901165) has the molecular formula C20H25FN6OS and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
PubChem CID16901165
Molecular FormulaC20H25FN6OS
Molecular Weight416.53 g/mol
Exact Mass416.18
IUPAC Name2-(4-fluorophenyl)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C20H25FN6OS/c1-13(2)11-23-18-16-12-24-27(19(16)26-20(25-18)29-3)9-8-22-17(28)10-14-4-6-15(21)7-5-14/h4-7,12-13H,8-11H2,1-3H3,(H,22,28)(H,23,25,26)
InChIKeySCHZPZOPMMLFRG-UHFFFAOYSA-N
XLogP3.11
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(4-fluorophenyl)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 16901165) is 2-(4-fluorophenyl)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is CSc1nc(NCC(C)C)c2cnn(CCNC(=O)Cc3ccc(F)cc3)c2n1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The InChIKey is SCHZPZOPMMLFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6OS/c1-13(2)11-23-18-16-12-24-27(19(16)26-20(25-18)29-3)9-8-22-17(28)10-14-4-6-15(21)7-5-14/h4-7,12-13H,8-11H2,1-3H3,(H,22,28)(H,23,25,26).
What are the key properties of 2-(4-fluorophenyl)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
2-(4-fluorophenyl)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 416.53 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 16901165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).