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

C17H12F2N6O2S — CID 86268373

IUPACN-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide
SMILESNc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3)ncc12
InChIInChI=1S/C17H12F2N6O2S/c18-10-3-6-13(19)14(7-10)28(26,27)25-11-4-1-9(2-5-11)16-21-8-12-15(20)23-24-17(12)22-16/h1-8,25H,(H3,20,21,22,23,24)
InChIKeyDIECFWOZFTYKML-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.68
Rot. Bonds4

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

N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 86268373) has the molecular formula C17H12F2N6O2S and a molecular weight of 402.39 g/mol. Its IUPAC name is N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide
PubChem CID86268373
Molecular FormulaC17H12F2N6O2S
Molecular Weight402.39 g/mol
Exact Mass402.07
IUPAC NameN-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide
SMILESNc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3)ncc12
InChIInChI=1S/C17H12F2N6O2S/c18-10-3-6-13(19)14(7-10)28(26,27)25-11-4-1-9(2-5-11)16-21-8-12-15(20)23-24-17(12)22-16/h1-8,25H,(H3,20,21,22,23,24)
InChIKeyDIECFWOZFTYKML-UHFFFAOYSA-N
XLogP2.68
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide (CID 86268373) is N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide is Nc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3)ncc12.
What is the InChIKey of N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is DIECFWOZFTYKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N6O2S/c18-10-3-6-13(19)14(7-10)28(26,27)25-11-4-1-9(2-5-11)16-21-8-12-15(20)23-24-17(12)22-16/h1-8,25H,(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]-2,5-difluorobenzenesulfonamide?
N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 402.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 86268373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).