2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C24H26N6O2S — CID 135498226

IUPAC2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccc(C(C)C)cc2)n1-c1ccc(OC)cc1
InChIInChI=1S/C24H26N6O2S/c1-14(2)16-5-7-17(8-6-16)26-20(31)13-33-24-27-23-21(15(3)28-29-23)22(25)30(24)18-9-11-19(32-4)12-10-18/h5-12,14,25H,13H2,1-4H3,(H,26,31)(H,28,29)/b25-22+
InChIKeyFBBPSSZYKJJDSM-YYDJUVGSSA-N
MW462.58 g/mol
LogP4.40
Rot. Bonds7

About 2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 135498226) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID135498226
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccc(C(C)C)cc2)n1-c1ccc(OC)cc1
InChIInChI=1S/C24H26N6O2S/c1-14(2)16-5-7-17(8-6-16)26-20(31)13-33-24-27-23-21(15(3)28-29-23)22(25)30(24)18-9-11-19(32-4)12-10-18/h5-12,14,25H,13H2,1-4H3,(H,26,31)(H,28,29)/b25-22+
InChIKeyFBBPSSZYKJJDSM-YYDJUVGSSA-N
XLogP4.40
TPSA108.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide;N-(4-ethylphenyl)-2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide;2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide;2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 159961463
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-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 135468421
N-(4-bromophenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135468428
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-(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-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 135498130
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-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3764212
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4530698
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
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 7746783

Frequently Asked Questions

What is the IUPAC name of 2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 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) is 2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccc(C(C)C)cc2)n1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is FBBPSSZYKJJDSM-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-14(2)16-5-7-17(8-6-16)26-20(31)13-33-24-27-23-21(15(3)28-29-23)22(25)30(24)18-9-11-19(32-4)12-10-18/h5-12,14,25H,13H2,1-4H3,(H,26,31)(H,28,29)/b25-22+.
What are the key properties of 2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 462.58 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 135498226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).