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

C20H25ClN6OS — CID 135437053

IUPACN-butyl-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-ethylacetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)N(CC)CCCC)n1-c1cccc(Cl)c1
InChIInChI=1S/C20H25ClN6OS/c1-4-6-10-26(5-2)16(28)12-29-20-23-19-17(13(3)24-25-19)18(22)27(20)15-9-7-8-14(21)11-15/h7-9,11,22H,4-6,10,12H2,1-3H3,(H,24,25)/b22-18+
InChIKeyYJYZKNMADQSUNG-RELWKKBWSA-N
MW432.98 g/mol
LogP3.93
Rot. Bonds8

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

N-butyl-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-ethylacetamide (PubChem CID 135437053) has the molecular formula C20H25ClN6OS and a molecular weight of 432.98 g/mol. Its IUPAC name is N-butyl-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-butyl-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-ethylacetamide
PubChem CID135437053
Molecular FormulaC20H25ClN6OS
Molecular Weight432.98 g/mol
Exact Mass432.15
IUPAC NameN-butyl-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-ethylacetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)N(CC)CCCC)n1-c1cccc(Cl)c1
InChIInChI=1S/C20H25ClN6OS/c1-4-6-10-26(5-2)16(28)12-29-20-23-19-17(13(3)24-25-19)18(22)27(20)15-9-7-8-14(21)11-15/h7-9,11,22H,4-6,10,12H2,1-3H3,(H,24,25)/b22-18+
InChIKeyYJYZKNMADQSUNG-RELWKKBWSA-N
XLogP3.93
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2,5-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylacetamide
CID 135516339
2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 135498130
N-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135625644
2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 135468421
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
5-(3,4-difluorophenyl)-3-methyl-6-(pyridin-4-ylmethylsulfanyl)-2H-pyrazolo[3,4-d]pyrimidin-4-imine
CID 135972848
2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide
CID 135838280
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
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
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide
CID 87018865
2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 112777902
N-butyl-N-ethyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78812359

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-ethylacetamide?
The IUPAC name of N-butyl-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-ethylacetamide (CID 135437053) is N-butyl-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-ethylacetamide.
What is the SMILES notation for N-butyl-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-ethylacetamide?
The canonical SMILES for N-butyl-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-ethylacetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)N(CC)CCCC)n1-c1cccc(Cl)c1.
What is the InChIKey of N-butyl-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-ethylacetamide?
The InChIKey is YJYZKNMADQSUNG-RELWKKBWSA-N. The full InChI is InChI=1S/C20H25ClN6OS/c1-4-6-10-26(5-2)16(28)12-29-20-23-19-17(13(3)24-25-19)18(22)27(20)15-9-7-8-14(21)11-15/h7-9,11,22H,4-6,10,12H2,1-3H3,(H,24,25)/b22-18+.
What are the key properties of N-butyl-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-ethylacetamide?
N-butyl-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-ethylacetamide has a molecular weight of 432.98 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-ethylacetamide is sourced from PubChem (CID 135437053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).