N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

C20H15Br2N5OS — CID 2048715

IUPACN-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1cc(Br)c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c(Br)c1
InChIInChI=1S/C20H15Br2N5OS/c1-12-7-15(21)18(16(22)8-12)26-17(28)10-29-20-14-9-25-27(19(14)23-11-24-20)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,26,28)
InChIKeyFEOBOOYGEXXXLT-UHFFFAOYSA-N
MW533.25 g/mol
LogP5.38
Rot. Bonds5

About N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 2048715) has the molecular formula C20H15Br2N5OS and a molecular weight of 533.25 g/mol. Its IUPAC name is N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID2048715
Molecular FormulaC20H15Br2N5OS
Molecular Weight533.25 g/mol
Exact Mass530.94
IUPAC NameN-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1cc(Br)c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c(Br)c1
InChIInChI=1S/C20H15Br2N5OS/c1-12-7-15(21)18(16(22)8-12)26-17(28)10-29-20-14-9-25-27(19(14)23-11-24-20)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,26,28)
InChIKeyFEOBOOYGEXXXLT-UHFFFAOYSA-N
XLogP5.38
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.25
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-difluorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 16507697
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 18135032
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 2042918
N-(4-chloro-2-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 3810099
N-(3,5-dimethylphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445507
2-[1-(4-bromophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylphenyl)acetamide
CID 3758658
2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16507574
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 16807866
N-(2,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 1140016
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-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 9319985

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (CID 2048715) is N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is Cc1cc(Br)c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c(Br)c1.
What is the InChIKey of N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is FEOBOOYGEXXXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br2N5OS/c1-12-7-15(21)18(16(22)8-12)26-17(28)10-29-20-14-9-25-27(19(14)23-11-24-20)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,26,28).
What are the key properties of N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 533.25 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 2048715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).