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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).