N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide

C24H30N6OS — CID 135491692

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCCC2=CCCCC2)n1-c1ccccc1CC
InChIInChI=1S/C24H30N6OS/c1-3-18-11-7-8-12-19(18)30-22(25)21-16(2)28-29-23(21)27-24(30)32-15-20(31)26-14-13-17-9-5-4-6-10-17/h7-9,11-12,25H,3-6,10,13-15H2,1-2H3,(H,26,31)(H,28,29)/b25-22+
InChIKeyPYDWZBHHHDRDJS-YYDJUVGSSA-N
MW450.61 g/mol
LogP4.20
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135491692) has the molecular formula C24H30N6OS and a molecular weight of 450.61 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135491692
Molecular FormulaC24H30N6OS
Molecular Weight450.61 g/mol
Exact Mass450.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCCC2=CCCCC2)n1-c1ccccc1CC
InChIInChI=1S/C24H30N6OS/c1-3-18-11-7-8-12-19(18)30-22(25)21-16(2)28-29-23(21)27-24(30)32-15-20(31)26-14-13-17-9-5-4-6-10-17/h7-9,11-12,25H,3-6,10,13-15H2,1-2H3,(H,26,31)(H,28,29)/b25-22+
InChIKeyPYDWZBHHHDRDJS-YYDJUVGSSA-N
XLogP4.20
TPSA99.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

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
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-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42092226
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8797717
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40659782
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625304
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 20950848
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
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
CID 43816709
N-[2-(cyclohexen-1-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 2463036
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2568377

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCCC2=CCCCC2)n1-c1ccccc1CC.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is PYDWZBHHHDRDJS-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H30N6OS/c1-3-18-11-7-8-12-19(18)30-22(25)21-16(2)28-29-23(21)27-24(30)32-15-20(31)26-14-13-17-9-5-4-6-10-17/h7-9,11-12,25H,3-6,10,13-15H2,1-2H3,(H,26,31)(H,28,29)/b25-22+.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 450.61 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135491692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).