4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C23H26N6O2S — CID 42674176

IUPAC4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2nc(C(C)C)nc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C23H26N6O2S/c1-16(2)21-27-22(20-15-25-29(23(20)28-21)18-7-5-4-6-8-18)24-13-14-26-32(30,31)19-11-9-17(3)10-12-19/h4-12,15-16,26H,13-14H2,1-3H3,(H,24,27,28)
InChIKeyJYZATLFNBNIYLV-UHFFFAOYSA-N
MW450.57 g/mol
LogP3.64
Rot. Bonds8

About 4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide

4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 42674176) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID42674176
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2nc(C(C)C)nc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C23H26N6O2S/c1-16(2)21-27-22(20-15-25-29(23(20)28-21)18-7-5-4-6-8-18)24-13-14-26-32(30,31)19-11-9-17(3)10-12-19/h4-12,15-16,26H,13-14H2,1-3H3,(H,24,27,28)
InChIKeyJYZATLFNBNIYLV-UHFFFAOYSA-N
XLogP3.64
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 42677286
1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea
CID 93140972
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide
CID 42673958
N-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-chlorobenzamide
CID 93140882
N-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
CID 93140865
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide
CID 42673952
N-[2-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 42674188
6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17016815
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 93126780
N-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-4-amine
CID 72721932
2-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
CID 7708480
1-phenyl-4-piperazin-1-yl-6-propan-2-ylpyrazolo[5,4-d]pyrimidine
CID 42671771

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 42674176) is 4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNc2nc(C(C)C)nc3c2cnn3-c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is JYZATLFNBNIYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-16(2)21-27-22(20-15-25-29(23(20)28-21)18-7-5-4-6-8-18)24-13-14-26-32(30,31)19-11-9-17(3)10-12-19/h4-12,15-16,26H,13-14H2,1-3H3,(H,24,27,28).
What are the key properties of 4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 450.57 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 42674176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).