N-(4-methylsulfanylphenyl)-6-pentylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C17H21N5S2 — CID 171357089

IUPACN-(4-methylsulfanylphenyl)-6-pentylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCCCCCSc1nc(Nc2ccc(SC)cc2)c2cn[nH]c2n1
InChIInChI=1S/C17H21N5S2/c1-3-4-5-10-24-17-20-15(14-11-18-22-16(14)21-17)19-12-6-8-13(23-2)9-7-12/h6-9,11H,3-5,10H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyHDFYMAKOWVJDHY-UHFFFAOYSA-N
MW359.52 g/mol
LogP5.10
Rot. Bonds8

About N-(4-methylsulfanylphenyl)-6-pentylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine

N-(4-methylsulfanylphenyl)-6-pentylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 171357089) has the molecular formula C17H21N5S2 and a molecular weight of 359.52 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-6-pentylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-methylsulfanylphenyl)-6-pentylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID171357089
Molecular FormulaC17H21N5S2
Molecular Weight359.52 g/mol
Exact Mass359.12
IUPAC NameN-(4-methylsulfanylphenyl)-6-pentylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCCCCCSc1nc(Nc2ccc(SC)cc2)c2cn[nH]c2n1
InChIInChI=1S/C17H21N5S2/c1-3-4-5-10-24-17-20-15(14-11-18-22-16(14)21-17)19-12-6-8-13(23-2)9-7-12/h6-9,11H,3-5,10H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyHDFYMAKOWVJDHY-UHFFFAOYSA-N
XLogP5.10
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.52
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 2421499
2-(4-Methylamino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylsulfanyl)-hexanoic acid amide
CID 10248600
2-(4-Amino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylsulfanyl)-hexanoic acid amide
CID 10450937
N-tert-butyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 859496
4-Isopropylsulfanyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
CID 864540
4-Benzylsulfanyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
CID 864620
4-(4-Methyl-benzylsulfanyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
CID 3844442
N-[(E)-(4-aminophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70693349
NoName_3849
CID 254758
N-(4-iodophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 879999
N-(2-Fluorophenyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 42226831
N-tert-butyl-6-ethyl-1-phenyl-4-pyrazolo[3,4-d]pyrimidinamine
CID 223751

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylphenyl)-6-pentylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-(4-methylsulfanylphenyl)-6-pentylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 171357089) is N-(4-methylsulfanylphenyl)-6-pentylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-methylsulfanylphenyl)-6-pentylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(4-methylsulfanylphenyl)-6-pentylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine is CCCCCSc1nc(Nc2ccc(SC)cc2)c2cn[nH]c2n1.
What is the InChIKey of N-(4-methylsulfanylphenyl)-6-pentylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is HDFYMAKOWVJDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S2/c1-3-4-5-10-24-17-20-15(14-11-18-22-16(14)21-17)19-12-6-8-13(23-2)9-7-12/h6-9,11H,3-5,10H2,1-2H3,(H2,18,19,20,21,22).
What are the key properties of N-(4-methylsulfanylphenyl)-6-pentylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-(4-methylsulfanylphenyl)-6-pentylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 359.52 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylphenyl)-6-pentylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 171357089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).