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

C22H21ClN6OS — CID 135407487

IUPAC2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCc2ccc(C)cc2)n1-c1ccccc1Cl
InChIInChI=1S/C22H21ClN6OS/c1-13-7-9-15(10-8-13)11-25-18(30)12-31-22-26-21-19(14(2)27-28-21)20(24)29(22)17-6-4-3-5-16(17)23/h3-10,24H,11-12H2,1-2H3,(H,25,30)(H,27,28)/b24-20+
InChIKeyMIKFFLURWJHWMG-HIXSDJFHSA-N
MW452.97 g/mol
LogP3.91
Rot. Bonds6

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

2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 135407487) has the molecular formula C22H21ClN6OS and a molecular weight of 452.97 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID135407487
Molecular FormulaC22H21ClN6OS
Molecular Weight452.97 g/mol
Exact Mass452.12
IUPAC Name2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCc2ccc(C)cc2)n1-c1ccccc1Cl
InChIInChI=1S/C22H21ClN6OS/c1-13-7-9-15(10-8-13)11-25-18(30)12-31-22-26-21-19(14(2)27-28-21)20(24)29(22)17-6-4-3-5-16(17)23/h3-10,24H,11-12H2,1-2H3,(H,25,30)(H,27,28)/b24-20+
InChIKeyMIKFFLURWJHWMG-HIXSDJFHSA-N
XLogP3.91
TPSA99.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (CID 135407487) is 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCc2ccc(C)cc2)n1-c1ccccc1Cl.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is MIKFFLURWJHWMG-HIXSDJFHSA-N. The full InChI is InChI=1S/C22H21ClN6OS/c1-13-7-9-15(10-8-13)11-25-18(30)12-31-22-26-21-19(14(2)27-28-21)20(24)29(22)17-6-4-3-5-16(17)23/h3-10,24H,11-12H2,1-2H3,(H,25,30)(H,27,28)/b24-20+.
What are the key properties of 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 452.97 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 135407487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).