N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide

C23H19ClFN7O2S — CID 59981364

IUPACN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)Nc2ccc(-c3nn(C4CCCC4)c4ncnc(N)c34)cc2F)c(Cl)c1
InChIInChI=1S/C23H19ClFN7O2S/c24-16-9-13(11-26)5-8-19(16)35(33,34)31-18-7-6-14(10-17(18)25)21-20-22(27)28-12-29-23(20)32(30-21)15-3-1-2-4-15/h5-10,12,15,31H,1-4H2,(H2,27,28,29)
InChIKeyQRHQZEGKPMQMKU-UHFFFAOYSA-N
MW511.97 g/mol
LogP4.66
Rot. Bonds5

About N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide (PubChem CID 59981364) has the molecular formula C23H19ClFN7O2S and a molecular weight of 511.97 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide
PubChem CID59981364
Molecular FormulaC23H19ClFN7O2S
Molecular Weight511.97 g/mol
Exact Mass511.10
IUPAC NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)Nc2ccc(-c3nn(C4CCCC4)c4ncnc(N)c34)cc2F)c(Cl)c1
InChIInChI=1S/C23H19ClFN7O2S/c24-16-9-13(11-26)5-8-19(16)35(33,34)31-18-7-6-14(10-17(18)25)21-20-22(27)28-12-29-23(20)32(30-21)15-3-1-2-4-15/h5-10,12,15,31H,1-4H2,(H2,27,28,29)
InChIKeyQRHQZEGKPMQMKU-UHFFFAOYSA-N
XLogP4.66
TPSA139.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[[1-(3-Chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 15954999
N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-fluorobenzenesulfonamide
CID 118720604
US9718825, Example 514
CID 86269810
US9718825, Example 449
CID 90421616
US10287286, Example 149
CID 134328390
US9718825, Example 10
CID 136213052
US9718825, Example 434
CID 136213369
US9718825, Example 462
CID 136213389
US9718825, Example 515
CID 136213435
US9718825, Example 526
CID 136213442
2-chloro-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 7524146
1-[(4-Chlorophenyl)sulfonyl]-3-phenyl-1h-pyrazolo[3,4-d]pyrimidine-4-amine
CID 76319941

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide?
The IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide (CID 59981364) is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide is N#Cc1ccc(S(=O)(=O)Nc2ccc(-c3nn(C4CCCC4)c4ncnc(N)c34)cc2F)c(Cl)c1.
What is the InChIKey of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide?
The InChIKey is QRHQZEGKPMQMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN7O2S/c24-16-9-13(11-26)5-8-19(16)35(33,34)31-18-7-6-14(10-17(18)25)21-20-22(27)28-12-29-23(20)32(30-21)15-3-1-2-4-15/h5-10,12,15,31H,1-4H2,(H2,27,28,29).
What are the key properties of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide?
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide has a molecular weight of 511.97 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide is sourced from PubChem (CID 59981364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).