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

C19H23ClN6OS — CID 135413022

IUPACN-butyl-2-[[5-(3-chloro-2-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)NCCCC)n1-c1cccc(Cl)c1C
InChIInChI=1S/C19H23ClN6OS/c1-4-5-9-22-15(27)10-28-19-23-18-16(12(3)24-25-18)17(21)26(19)14-8-6-7-13(20)11(14)2/h6-8,21H,4-5,9-10H2,1-3H3,(H,22,27)(H,24,25)/b21-17+
InChIKeyKQTPEPLRLLLCKY-HEHNFIMWSA-N
MW418.95 g/mol
LogP3.51
Rot. Bonds7

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

N-butyl-2-[[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135413022) has the molecular formula C19H23ClN6OS and a molecular weight of 418.95 g/mol. Its IUPAC name is N-butyl-2-[[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135413022
Molecular FormulaC19H23ClN6OS
Molecular Weight418.95 g/mol
Exact Mass418.13
IUPAC NameN-butyl-2-[[5-(3-chloro-2-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)NCCCC)n1-c1cccc(Cl)c1C
InChIInChI=1S/C19H23ClN6OS/c1-4-5-9-22-15(27)10-28-19-23-18-16(12(3)24-25-18)17(21)26(19)14-8-6-7-13(20)11(14)2/h6-8,21H,4-5,9-10H2,1-3H3,(H,22,27)(H,24,25)/b21-17+
InChIKeyKQTPEPLRLLLCKY-HEHNFIMWSA-N
XLogP3.51
TPSA99.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-butyl-2-[[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135413022) is N-butyl-2-[[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butyl-2-[[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-butyl-2-[[5-(3-chloro-2-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)NCCCC)n1-c1cccc(Cl)c1C.
What is the InChIKey of N-butyl-2-[[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is KQTPEPLRLLLCKY-HEHNFIMWSA-N. The full InChI is InChI=1S/C19H23ClN6OS/c1-4-5-9-22-15(27)10-28-19-23-18-16(12(3)24-25-18)17(21)26(19)14-8-6-7-13(20)11(14)2/h6-8,21H,4-5,9-10H2,1-3H3,(H,22,27)(H,24,25)/b21-17+.
What are the key properties of N-butyl-2-[[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-butyl-2-[[5-(3-chloro-2-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, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135413022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).