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

C21H22N6O2S — CID 135512621

IUPAC2-[[5-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCc2ccco2)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C21H22N6O2S/c1-12-6-7-15(9-13(12)2)27-19(22)18-14(3)25-26-20(18)24-21(27)30-11-17(28)23-10-16-5-4-8-29-16/h4-9,22H,10-11H2,1-3H3,(H,23,28)(H,25,26)/b22-19+
InChIKeyQOBULCBMWXAPCP-ZBJSNUHESA-N
MW422.51 g/mol
LogP3.15
Rot. Bonds6

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

2-[[5-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 135512621) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID135512621
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name2-[[5-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCc2ccco2)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C21H22N6O2S/c1-12-6-7-15(9-13(12)2)27-19(22)18-14(3)25-26-20(18)24-21(27)30-11-17(28)23-10-16-5-4-8-29-16/h4-9,22H,10-11H2,1-3H3,(H,23,28)(H,25,26)/b22-19+
InChIKeyQOBULCBMWXAPCP-ZBJSNUHESA-N
XLogP3.15
TPSA112.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)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-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 135512621) is 2-[[5-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCc2ccco2)n1-c1ccc(C)c(C)c1.
What is the InChIKey of 2-[[5-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is QOBULCBMWXAPCP-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-12-6-7-15(9-13(12)2)27-19(22)18-14(3)25-26-20(18)24-21(27)30-11-17(28)23-10-16-5-4-8-29-16/h4-9,22H,10-11H2,1-3H3,(H,23,28)(H,25,26)/b22-19+.
What are the key properties of 2-[[5-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[5-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 422.51 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 135512621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).