2-[[4-imino-3-methyl-5-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C28H27N7O4S2 — CID 135468459

IUPAC2-[[4-imino-3-methyl-5-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H27N7O4S2/c1-18-25-26(29)35(20-9-11-22(12-10-20)39-21-5-3-2-4-6-21)28(32-27(25)34-33-18)40-17-24(36)31-16-15-19-7-13-23(14-8-19)41(30,37)38/h2-14,29H,15-17H2,1H3,(H,31,36)(H,33,34)(H2,30,37,38)/b29-26+
InChIKeyJPOBPIBVTAZJBL-PBBVDAKRSA-N
MW589.70 g/mol
LogP3.43
Rot. Bonds10

About 2-[[4-imino-3-methyl-5-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-[[4-imino-3-methyl-5-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 135468459) has the molecular formula C28H27N7O4S2 and a molecular weight of 589.70 g/mol. Its IUPAC name is 2-[[4-imino-3-methyl-5-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-imino-3-methyl-5-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID135468459
Molecular FormulaC28H27N7O4S2
Molecular Weight589.70 g/mol
Exact Mass589.16
IUPAC Name2-[[4-imino-3-methyl-5-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H27N7O4S2/c1-18-25-26(29)35(20-9-11-22(12-10-20)39-21-5-3-2-4-6-21)28(32-27(25)34-33-18)40-17-24(36)31-16-15-19-7-13-23(14-8-19)41(30,37)38/h2-14,29H,15-17H2,1H3,(H,31,36)(H,33,34)(H2,30,37,38)/b29-26+
InChIKeyJPOBPIBVTAZJBL-PBBVDAKRSA-N
XLogP3.43
TPSA168.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.70
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135485423
N-butyl-2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135524410
N-(2-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135454537
2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 135498226
2-[[5-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 135427841
2-[[4-(4-ethoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25046288
2-[[5-(5-chloro-2-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 135454711
2-[4-(4-methylphenoxy)phenoxy]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 24632921
N-(3-chloro-4-methylphenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135468419
N-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135475108
2-(3-methoxyphenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 35040882
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 16587058

Frequently Asked Questions

What is the IUPAC name of 2-[[4-imino-3-methyl-5-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-[[4-imino-3-methyl-5-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 135468459) is 2-[[4-imino-3-methyl-5-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-imino-3-methyl-5-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[4-imino-3-methyl-5-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[[4-imino-3-methyl-5-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is JPOBPIBVTAZJBL-PBBVDAKRSA-N. The full InChI is InChI=1S/C28H27N7O4S2/c1-18-25-26(29)35(20-9-11-22(12-10-20)39-21-5-3-2-4-6-21)28(32-27(25)34-33-18)40-17-24(36)31-16-15-19-7-13-23(14-8-19)41(30,37)38/h2-14,29H,15-17H2,1H3,(H,31,36)(H,33,34)(H2,30,37,38)/b29-26+.
What are the key properties of 2-[[4-imino-3-methyl-5-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-[[4-imino-3-methyl-5-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 589.70 g/mol, XLogP of 3.43, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-imino-3-methyl-5-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 135468459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).