N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide

C25H22FN7OS — CID 3228921

IUPACN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc(-c2ccccc2F)nc2nc[nH]c12
InChIInChI=1S/C25H22FN7OS/c1-15-21(16(2)33(32-15)12-17-8-4-3-5-9-17)29-20(34)13-35-25-22-24(28-14-27-22)30-23(31-25)18-10-6-7-11-19(18)26/h3-11,14H,12-13H2,1-2H3,(H,29,34)(H,27,28,30,31)
InChIKeyXKVPMEZSTWWFOL-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.75
Rot. Bonds7

About N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide (PubChem CID 3228921) has the molecular formula C25H22FN7OS and a molecular weight of 487.56 g/mol. Its IUPAC name is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide
PubChem CID3228921
Molecular FormulaC25H22FN7OS
Molecular Weight487.56 g/mol
Exact Mass487.16
IUPAC NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc(-c2ccccc2F)nc2nc[nH]c12
InChIInChI=1S/C25H22FN7OS/c1-15-21(16(2)33(32-15)12-17-8-4-3-5-9-17)29-20(34)13-35-25-22-24(28-14-27-22)30-23(31-25)18-10-6-7-11-19(18)26/h3-11,14H,12-13H2,1-2H3,(H,29,34)(H,27,28,30,31)
InChIKeyXKVPMEZSTWWFOL-UHFFFAOYSA-N
XLogP4.75
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide (CID 3228921) is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide is Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc(-c2ccccc2F)nc2nc[nH]c12.
What is the InChIKey of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide?
The InChIKey is XKVPMEZSTWWFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7OS/c1-15-21(16(2)33(32-15)12-17-8-4-3-5-9-17)29-20(34)13-35-25-22-24(28-14-27-22)30-23(31-25)18-10-6-7-11-19(18)26/h3-11,14H,12-13H2,1-2H3,(H,29,34)(H,27,28,30,31).
What are the key properties of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide?
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide has a molecular weight of 487.56 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 3228921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).