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

C23H27ClN6OS — CID 135454711

IUPAC2-[[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
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCCC2=CCCCC2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C23H27ClN6OS/c1-14-8-9-17(24)12-18(14)30-21(25)20-15(2)28-29-22(20)27-23(30)32-13-19(31)26-11-10-16-6-4-3-5-7-16/h6,8-9,12,25H,3-5,7,10-11,13H2,1-2H3,(H,26,31)(H,28,29)/b25-21+
InChIKeyJODMLFKTCPKRER-NJNXFGOHSA-N
MW471.03 g/mol
LogP4.60
Rot. Bonds7

About 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

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 (PubChem CID 135454711) has the molecular formula C23H27ClN6OS and a molecular weight of 471.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID135454711
Molecular FormulaC23H27ClN6OS
Molecular Weight471.03 g/mol
Exact Mass470.17
IUPAC Name2-[[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
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCCC2=CCCCC2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C23H27ClN6OS/c1-14-8-9-17(24)12-18(14)30-21(25)20-15(2)28-29-22(20)27-23(30)32-13-19(31)26-11-10-16-6-4-3-5-7-16/h6,8-9,12,25H,3-5,7,10-11,13H2,1-2H3,(H,26,31)(H,28,29)/b25-21+
InChIKeyJODMLFKTCPKRER-NJNXFGOHSA-N
XLogP4.60
TPSA99.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135491692
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
2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 958817
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42092226
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
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 40568364
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8797717
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 16500215
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 2487668
N-[2-(cyclohexen-1-yl)ethyl]-2-[[6-(4-fluorophenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 3557047
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide
CID 9329985

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCCC2=CCCCC2)n1-c1cc(Cl)ccc1C.
What is the InChIKey of 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?
The InChIKey is JODMLFKTCPKRER-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H27ClN6OS/c1-14-8-9-17(24)12-18(14)30-21(25)20-15(2)28-29-22(20)27-23(30)32-13-19(31)26-11-10-16-6-4-3-5-7-16/h6,8-9,12,25H,3-5,7,10-11,13H2,1-2H3,(H,26,31)(H,28,29)/b25-21+.
What are the key properties of 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?
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 has a molecular weight of 471.03 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135454711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).