N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide

C18H15FN6O3S — CID 86269607

IUPACN-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide
SMILESCOc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3ncc4c(N)[nH]nc4n3)cc2)c1
InChIInChI=1S/C18H15FN6O3S/c1-28-12-6-7-14(19)15(8-12)29(26,27)25-11-4-2-10(3-5-11)17-21-9-13-16(20)23-24-18(13)22-17/h2-9,25H,1H3,(H3,20,21,22,23,24)
InChIKeyFQYGKMVSWVJCJG-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.55
Rot. Bonds5

About N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide

N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide (PubChem CID 86269607) has the molecular formula C18H15FN6O3S and a molecular weight of 414.42 g/mol. Its IUPAC name is N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide
PubChem CID86269607
Molecular FormulaC18H15FN6O3S
Molecular Weight414.42 g/mol
Exact Mass414.09
IUPAC NameN-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide
SMILESCOc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3ncc4c(N)[nH]nc4n3)cc2)c1
InChIInChI=1S/C18H15FN6O3S/c1-28-12-6-7-14(19)15(8-12)29(26,27)25-11-4-2-10(3-5-11)17-21-9-13-16(20)23-24-18(13)22-17/h2-9,25H,1H3,(H3,20,21,22,23,24)
InChIKeyFQYGKMVSWVJCJG-UHFFFAOYSA-N
XLogP2.55
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2,4-bis(fluoranyl)-3-[2-(3-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]phenyl]-3-bromanyl-benzenesulfonamide
CID 131953483
Sdccggsk-0000007.P001
CID 9604943
N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53239950
N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70687067
N-[(E)-(2-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604942
Pyrazolopyrimidine 2
CID 9604948
N-[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]methanesulfonamide
CID 9604956
N-[2-(dimethylamino)ethyl]-4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzenesulfonamide
CID 9604964
N-[(3-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53239948
1-(3-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 53239986
4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 53469078
6-(2,4-difluorophenoxy)-N-(1-(methylsulfonyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 54581693

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide (CID 86269607) is N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide is COc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3ncc4c(N)[nH]nc4n3)cc2)c1.
What is the InChIKey of N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
The InChIKey is FQYGKMVSWVJCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O3S/c1-28-12-6-7-14(19)15(8-12)29(26,27)25-11-4-2-10(3-5-11)17-21-9-13-16(20)23-24-18(13)22-17/h2-9,25H,1H3,(H3,20,21,22,23,24).
What are the key properties of N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide has a molecular weight of 414.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide is sourced from PubChem (CID 86269607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).