N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]propyl]-4-methylbenzenesulfonamide

C16H21N7O2S — CID 134699084

IUPACN-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNc2nc(N)c3cnn(C)c3n2)cc1
InChIInChI=1S/C16H21N7O2S/c1-11-4-6-12(7-5-11)26(24,25)20-9-3-8-18-16-21-14(17)13-10-19-23(2)15(13)22-16/h4-7,10,20H,3,8-9H2,1-2H3,(H3,17,18,21,22)
InChIKeyDRSHMRFVAKMKNU-UHFFFAOYSA-N
MW375.46 g/mol
LogP1.03
Rot. Bonds7

About N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]propyl]-4-methylbenzenesulfonamide

N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]propyl]-4-methylbenzenesulfonamide (PubChem CID 134699084) has the molecular formula C16H21N7O2S and a molecular weight of 375.46 g/mol. Its IUPAC name is N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]propyl]-4-methylbenzenesulfonamide
PubChem CID134699084
Molecular FormulaC16H21N7O2S
Molecular Weight375.46 g/mol
Exact Mass375.15
IUPAC NameN-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNc2nc(N)c3cnn(C)c3n2)cc1
InChIInChI=1S/C16H21N7O2S/c1-11-4-6-12(7-5-11)26(24,25)20-9-3-8-18-16-21-14(17)13-10-19-23(2)15(13)22-16/h4-7,10,20H,3,8-9H2,1-2H3,(H3,17,18,21,22)
InChIKeyDRSHMRFVAKMKNU-UHFFFAOYSA-N
XLogP1.03
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide
CID 134711398
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
6-N-(2,2-diphenylethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 86804856
1-methyl-4-N-(4-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795124
N-[2-(4-aminopyrazol-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 115319861
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
4-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824091
N-[3-[(5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propyl]-4-methylbenzenesulfonamide
CID 134703071
4-methyl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 71053685
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
CID 19577878
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
4-methyl-N-[3-(3-methylpyrazol-1-yl)propyl]benzenesulfonamide
CID 22207260

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]propyl]-4-methylbenzenesulfonamide (CID 134699084) is N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]propyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCNc2nc(N)c3cnn(C)c3n2)cc1.
What is the InChIKey of N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]propyl]-4-methylbenzenesulfonamide?
The InChIKey is DRSHMRFVAKMKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2S/c1-11-4-6-12(7-5-11)26(24,25)20-9-3-8-18-16-21-14(17)13-10-19-23(2)15(13)22-16/h4-7,10,20H,3,8-9H2,1-2H3,(H3,17,18,21,22).
What are the key properties of N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]propyl]-4-methylbenzenesulfonamide?
N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]propyl]-4-methylbenzenesulfonamide has a molecular weight of 375.46 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134699084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).