4-chloro-N-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C23H23ClN6O2S — CID 42677304

IUPAC4-chloro-N-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1nn(-c2ccccc2)c2nc(C3CC3)nc(NCCNS(=O)(=O)c3ccc(Cl)cc3)c12
InChIInChI=1S/C23H23ClN6O2S/c1-15-20-22(25-13-14-26-33(31,32)19-11-9-17(24)10-12-19)27-21(16-7-8-16)28-23(20)30(29-15)18-5-3-2-4-6-18/h2-6,9-12,16,26H,7-8,13-14H2,1H3,(H,25,27,28)
InChIKeyWAXCWLQEHFDMGN-UHFFFAOYSA-N
MW483.00 g/mol
LogP4.05
Rot. Bonds8

About 4-chloro-N-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide

4-chloro-N-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 42677304) has the molecular formula C23H23ClN6O2S and a molecular weight of 483.00 g/mol. Its IUPAC name is 4-chloro-N-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID42677304
Molecular FormulaC23H23ClN6O2S
Molecular Weight483.00 g/mol
Exact Mass482.13
IUPAC Name4-chloro-N-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1nn(-c2ccccc2)c2nc(C3CC3)nc(NCCNS(=O)(=O)c3ccc(Cl)cc3)c12
InChIInChI=1S/C23H23ClN6O2S/c1-15-20-22(25-13-14-26-33(31,32)19-11-9-17(24)10-12-19)27-21(16-7-8-16)28-23(20)30(29-15)18-5-3-2-4-6-18/h2-6,9-12,16,26H,7-8,13-14H2,1H3,(H,25,27,28)
InChIKeyWAXCWLQEHFDMGN-UHFFFAOYSA-N
XLogP4.05
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.00
LogP ≤ 54.05
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

1-tert-butyl-3-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]urea
CID 42677283
N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide
CID 42679153
N-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 42679920
N'-(3,6-dimethyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 42671783
N'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 42671792
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22202650
1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea
CID 42679168
4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 42674176
4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide
CID 42674096
1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine
CID 42679184
cyclobutyl-[4-(6-cyclopropyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42671535
6-ethyl-3-methyl-1-phenyl-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 42670648

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 42677304) is 4-chloro-N-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide is Cc1nn(-c2ccccc2)c2nc(C3CC3)nc(NCCNS(=O)(=O)c3ccc(Cl)cc3)c12.
What is the InChIKey of 4-chloro-N-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is WAXCWLQEHFDMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2S/c1-15-20-22(25-13-14-26-33(31,32)19-11-9-17(24)10-12-19)27-21(16-7-8-16)28-23(20)30(29-15)18-5-3-2-4-6-18/h2-6,9-12,16,26H,7-8,13-14H2,1H3,(H,25,27,28).
What are the key properties of 4-chloro-N-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
4-chloro-N-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 483.00 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 42677304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).