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

C20H26N6OS — CID 135437058

IUPACN-butyl-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)NCCCC)n1-c1ccccc1CC
InChIInChI=1S/C20H26N6OS/c1-4-6-11-22-16(27)12-28-20-23-19-17(13(3)24-25-19)18(21)26(20)15-10-8-7-9-14(15)5-2/h7-10,21H,4-6,11-12H2,1-3H3,(H,22,27)(H,24,25)/b21-18+
InChIKeyYORKFQZJKJKZHV-DYTRJAOYSA-N
MW398.54 g/mol
LogP3.11
Rot. Bonds8

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

N-butyl-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135437058) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is N-butyl-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135437058
Molecular FormulaC20H26N6OS
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC NameN-butyl-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)NCCCC)n1-c1ccccc1CC
InChIInChI=1S/C20H26N6OS/c1-4-6-11-22-16(27)12-28-20-23-19-17(13(3)24-25-19)18(21)26(20)15-10-8-7-9-14(15)5-2/h7-10,21H,4-6,11-12H2,1-3H3,(H,22,27)(H,24,25)/b21-18+
InChIKeyYORKFQZJKJKZHV-DYTRJAOYSA-N
XLogP3.11
TPSA99.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.11
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-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-butyl-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135437058) is N-butyl-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-butyl-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-butyl-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)NCCCC)n1-c1ccccc1CC.
What is the InChIKey of N-butyl-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is YORKFQZJKJKZHV-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H26N6OS/c1-4-6-11-22-16(27)12-28-20-23-19-17(13(3)24-25-19)18(21)26(20)15-10-8-7-9-14(15)5-2/h7-10,21H,4-6,11-12H2,1-3H3,(H,22,27)(H,24,25)/b21-18+.
What are the key properties of N-butyl-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-butyl-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 398.54 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135437058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).