N-butan-2-yl-2-[[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide

C19H23ClN6OS — CID 135437062

IUPACN-butan-2-yl-2-[[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NC(C)CC)n1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C19H23ClN6OS/c1-5-11(3)22-15(27)9-28-19-23-18-16(12(4)24-25-18)17(21)26(19)13-7-6-10(2)14(20)8-13/h6-8,11,21H,5,9H2,1-4H3,(H,22,27)(H,24,25)/b21-17+
InChIKeyMYYBDFTXMRBRSE-HEHNFIMWSA-N
MW418.95 g/mol
LogP3.51
Rot. Bonds6

About N-butan-2-yl-2-[[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide

N-butan-2-yl-2-[[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135437062) has the molecular formula C19H23ClN6OS and a molecular weight of 418.95 g/mol. Its IUPAC name is N-butan-2-yl-2-[[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135437062
Molecular FormulaC19H23ClN6OS
Molecular Weight418.95 g/mol
Exact Mass418.13
IUPAC NameN-butan-2-yl-2-[[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NC(C)CC)n1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C19H23ClN6OS/c1-5-11(3)22-15(27)9-28-19-23-18-16(12(4)24-25-18)17(21)26(19)13-7-6-10(2)14(20)8-13/h6-8,11,21H,5,9H2,1-4H3,(H,22,27)(H,24,25)/b21-17+
InChIKeyMYYBDFTXMRBRSE-HEHNFIMWSA-N
XLogP3.51
TPSA99.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135475108
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-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 135468421
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-(3,4-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 135427841
2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 135498226
2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 135498130
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-(2,5-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylacetamide
CID 135516339
N-(2-ethoxyphenyl)-2-[[4-imino-3-methyl-5-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135625644
(2S)-2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
CID 136754548

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-butan-2-yl-2-[[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135437062) is N-butan-2-yl-2-[[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NC(C)CC)n1-c1ccc(C)c(Cl)c1.
What is the InChIKey of N-butan-2-yl-2-[[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is MYYBDFTXMRBRSE-HEHNFIMWSA-N. The full InChI is InChI=1S/C19H23ClN6OS/c1-5-11(3)22-15(27)9-28-19-23-18-16(12(4)24-25-18)17(21)26(19)13-7-6-10(2)14(20)8-13/h6-8,11,21H,5,9H2,1-4H3,(H,22,27)(H,24,25)/b21-17+.
What are the key properties of N-butan-2-yl-2-[[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-butan-2-yl-2-[[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 418.95 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135437062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).