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

C20H26N6OS — CID 135516339

IUPAC2-[[5-(2,5-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylacetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)N(CC)CC)n1-c1cc(C)ccc1C
InChIInChI=1S/C20H26N6OS/c1-6-25(7-2)16(27)11-28-20-22-19-17(14(5)23-24-19)18(21)26(20)15-10-12(3)8-9-13(15)4/h8-10,21H,6-7,11H2,1-5H3,(H,23,24)/b21-18+
InChIKeyQITZBFFRWRDONJ-DYTRJAOYSA-N
MW398.54 g/mol
LogP3.11
Rot. Bonds6

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

2-[[5-(2,5-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 135516339) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is 2-[[5-(2,5-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[5-(2,5-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID135516339
Molecular FormulaC20H26N6OS
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Name2-[[5-(2,5-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylacetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)N(CC)CC)n1-c1cc(C)ccc1C
InChIInChI=1S/C20H26N6OS/c1-6-25(7-2)16(27)11-28-20-22-19-17(14(5)23-24-19)18(21)26(20)15-10-12(3)8-9-13(15)4/h8-10,21H,6-7,11H2,1-5H3,(H,23,24)/b21-18+
InChIKeyQITZBFFRWRDONJ-DYTRJAOYSA-N
XLogP3.11
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-butyl-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-ethylacetamide
CID 135437053
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-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135475108
2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 50926296
2-[[5-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 135427841
N-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135625644
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
2-[[5-(2-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 135462678
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-(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-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
CID 135497551
N-(2-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135454537

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,5-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[5-(2,5-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylacetamide (CID 135516339) is 2-[[5-(2,5-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[5-(2,5-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[5-(2,5-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylacetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)N(CC)CC)n1-c1cc(C)ccc1C.
What is the InChIKey of 2-[[5-(2,5-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is QITZBFFRWRDONJ-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H26N6OS/c1-6-25(7-2)16(27)11-28-20-22-19-17(14(5)23-24-19)18(21)26(20)15-10-12(3)8-9-13(15)4/h8-10,21H,6-7,11H2,1-5H3,(H,23,24)/b21-18+.
What are the key properties of 2-[[5-(2,5-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylacetamide?
2-[[5-(2,5-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 398.54 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,5-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 135516339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).