2-[1-(4-bromophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylphenyl)acetamide

C25H18BrN5OS — CID 3758658

IUPAC2-[1-(4-bromophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylphenyl)acetamide
SMILESO=C(CSc1ncnc2c1cnn2-c1ccc(Br)cc1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C25H18BrN5OS/c26-18-10-12-19(13-11-18)31-24-21(14-29-31)25(28-16-27-24)33-15-23(32)30-22-9-5-4-8-20(22)17-6-2-1-3-7-17/h1-14,16H,15H2,(H,30,32)
InChIKeyOXRVAIGEQFJMEE-UHFFFAOYSA-N
MW516.42 g/mol
LogP5.98
Rot. Bonds6

About 2-[1-(4-bromophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylphenyl)acetamide

2-[1-(4-bromophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylphenyl)acetamide (PubChem CID 3758658) has the molecular formula C25H18BrN5OS and a molecular weight of 516.42 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylphenyl)acetamide
PubChem CID3758658
Molecular FormulaC25H18BrN5OS
Molecular Weight516.42 g/mol
Exact Mass515.04
IUPAC Name2-[1-(4-bromophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylphenyl)acetamide
SMILESO=C(CSc1ncnc2c1cnn2-c1ccc(Br)cc1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C25H18BrN5OS/c26-18-10-12-19(13-11-18)31-24-21(14-29-31)25(28-16-27-24)33-15-23(32)30-22-9-5-4-8-20(22)17-6-2-1-3-7-17/h1-14,16H,15H2,(H,30,32)
InChIKeyOXRVAIGEQFJMEE-UHFFFAOYSA-N
XLogP5.98
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.42
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2048715
N-(2,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 1140016
N-(2-phenylphenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 3228935
N-(2,6-difluorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 16507697
N-(4-chloro-2-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 3810099
1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one
CID 2496071
2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 3459415
N-[(1R)-1-phenylethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653457
N-(2-chloro-5-methylsulfonylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2662167
2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16507574
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 18135032
N-(5-chloro-2-methylphenyl)-2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 3386268

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylphenyl)acetamide?
The IUPAC name of 2-[1-(4-bromophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylphenyl)acetamide (CID 3758658) is 2-[1-(4-bromophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylphenyl)acetamide.
What is the SMILES notation for 2-[1-(4-bromophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylphenyl)acetamide?
The canonical SMILES for 2-[1-(4-bromophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylphenyl)acetamide is O=C(CSc1ncnc2c1cnn2-c1ccc(Br)cc1)Nc1ccccc1-c1ccccc1.
What is the InChIKey of 2-[1-(4-bromophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylphenyl)acetamide?
The InChIKey is OXRVAIGEQFJMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN5OS/c26-18-10-12-19(13-11-18)31-24-21(14-29-31)25(28-16-27-24)33-15-23(32)30-22-9-5-4-8-20(22)17-6-2-1-3-7-17/h1-14,16H,15H2,(H,30,32).
What are the key properties of 2-[1-(4-bromophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylphenyl)acetamide?
2-[1-(4-bromophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylphenyl)acetamide has a molecular weight of 516.42 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylphenyl)acetamide is sourced from PubChem (CID 3758658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).