N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide

C23H22F2N6O2S — CID 59981354

IUPACN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C23H22F2N6O2S/c1-13-6-8-15(24)11-19(13)34(32,33)30-18-9-7-14(10-17(18)25)21-20-22(26)27-12-28-23(20)31(29-21)16-4-2-3-5-16/h6-12,16,30H,2-5H2,1H3,(H2,26,27,28)
InChIKeyJMMHGEOBUVFSCQ-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.58
Rot. Bonds5

About N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide (PubChem CID 59981354) has the molecular formula C23H22F2N6O2S and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide
PubChem CID59981354
Molecular FormulaC23H22F2N6O2S
Molecular Weight484.53 g/mol
Exact Mass484.15
IUPAC NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C23H22F2N6O2S/c1-13-6-8-15(24)11-19(13)34(32,33)30-18-9-7-14(10-17(18)25)21-20-22(26)27-12-28-23(20)31(29-21)16-4-2-3-5-16/h6-12,16,30H,2-5H2,1H3,(H2,26,27,28)
InChIKeyJMMHGEOBUVFSCQ-UHFFFAOYSA-N
XLogP4.58
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Pazopanib
CID 10113978
Pazopanib Hydrochloride
CID 11525740
Benzenesulfonamide, 5-((4-((2,3-dimethyl-2H-indazol-6-yl)amino)-2-pyrimidinyl)amino)-2-methyl-
CID 68319455
3-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 10180652
4-({5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645566
3-({4-[methyl(2-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949548
1-{4-[4-Amino-1-(1-Methylethyl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]phenyl}-3-[3-(Trifluoromethyl)phenyl]urea
CID 25011745
N-(3-{[4-Amino-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]methyl}phenyl)ethanesulfonamide
CID 70115992
3-({4-[(1,3-dimethyl-1H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949546
4-((4-((2,3-dimethyl-2H-indazole-6-yl)(methyl) amino)pyrimidin-2-yl)amino) benzenesulfonamide (P2b)
CID 74982356
N-[3-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-phenyl]-methanesulfonamide
CID 24905159
N-[4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-phenyl]-methanesulfonamide
CID 24905161

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide (CID 59981354) is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide is Cc1ccc(F)cc1S(=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]-5-fluoro-2-methylbenzenesulfonamide?
The InChIKey is JMMHGEOBUVFSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2S/c1-13-6-8-15(24)11-19(13)34(32,33)30-18-9-7-14(10-17(18)25)21-20-22(26)27-12-28-23(20)31(29-21)16-4-2-3-5-16/h6-12,16,30H,2-5H2,1H3,(H2,26,27,28).
What are the key properties of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide?
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide has a molecular weight of 484.53 g/mol, XLogP of 4.58, 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]-5-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 59981354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).