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

C23H22ClFN6O2S — CID 59981393

IUPACN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C23H22ClFN6O2S/c1-13-16(24)7-4-8-19(13)34(32,33)30-18-10-9-14(11-17(18)25)21-20-22(26)27-12-28-23(20)31(29-21)15-5-2-3-6-15/h4,7-12,15,30H,2-3,5-6H2,1H3,(H2,26,27,28)
InChIKeyOASOQOOYLIKBJA-UHFFFAOYSA-N
MW500.99 g/mol
LogP5.09
Rot. Bonds5

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

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide (PubChem CID 59981393) has the molecular formula C23H22ClFN6O2S and a molecular weight of 500.99 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide
PubChem CID59981393
Molecular FormulaC23H22ClFN6O2S
Molecular Weight500.99 g/mol
Exact Mass500.12
IUPAC NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C23H22ClFN6O2S/c1-13-16(24)7-4-8-19(13)34(32,33)30-18-10-9-14(11-17(18)25)21-20-22(26)27-12-28-23(20)31(29-21)15-5-2-3-6-15/h4,7-12,15,30H,2-3,5-6H2,1H3,(H2,26,27,28)
InChIKeyOASOQOOYLIKBJA-UHFFFAOYSA-N
XLogP5.09
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.99
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 59981322
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide
CID 59981413
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide
CID 59981390
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 59981326
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide
CID 59981440
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,4-dichlorobenzenesulfonamide
CID 20817418
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide;N-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-2,5-dimethoxybenzenesulfonamide
CID 161130213
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-1-sulfonamide
CID 58089253
2-[4-amino-3-[4-[(2,3-dichlorophenyl)sulfonylamino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]acetamide
CID 22346964
N-[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide
CID 46179759
3-(4-amino-3-fluorophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386267
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]formamide
CID 174469839

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide?
The IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide (CID 59981393) is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F.
What is the InChIKey of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide?
The InChIKey is OASOQOOYLIKBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O2S/c1-13-16(24)7-4-8-19(13)34(32,33)30-18-10-9-14(11-17(18)25)21-20-22(26)27-12-28-23(20)31(29-21)15-5-2-3-6-15/h4,7-12,15,30H,2-3,5-6H2,1H3,(H2,26,27,28).
What are the key properties of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide?
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide has a molecular weight of 500.99 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-3-chloro-2-methylbenzenesulfonamide is sourced from PubChem (CID 59981393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).