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

C17H11F3N6O2S — CID 86269809

IUPACN-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,4,5-trifluorobenzenesulfonamide
SMILESNc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(F)c(F)cc4F)cc3)ncc12
InChIInChI=1S/C17H11F3N6O2S/c18-11-5-13(20)14(6-12(11)19)29(27,28)26-9-3-1-8(2-4-9)16-22-7-10-15(21)24-25-17(10)23-16/h1-7,26H,(H3,21,22,23,24,25)
InChIKeyOXBIWQUTTBETPS-UHFFFAOYSA-N
MW420.38 g/mol
LogP2.82
Rot. Bonds4

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

N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,4,5-trifluorobenzenesulfonamide (PubChem CID 86269809) has the molecular formula C17H11F3N6O2S and a molecular weight of 420.38 g/mol. Its IUPAC name is N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,4,5-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,4,5-trifluorobenzenesulfonamide
PubChem CID86269809
Molecular FormulaC17H11F3N6O2S
Molecular Weight420.38 g/mol
Exact Mass420.06
IUPAC NameN-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,4,5-trifluorobenzenesulfonamide
SMILESNc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(F)c(F)cc4F)cc3)ncc12
InChIInChI=1S/C17H11F3N6O2S/c18-11-5-13(20)14(6-12(11)19)29(27,28)26-9-3-1-8(2-4-9)16-22-7-10-15(21)24-25-17(10)23-16/h1-7,26H,(H3,21,22,23,24,25)
InChIKeyOXBIWQUTTBETPS-UHFFFAOYSA-N
XLogP2.82
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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]-2,4,5-trifluorobenzenesulfonamide?
The IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,4,5-trifluorobenzenesulfonamide (CID 86269809) is N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,4,5-trifluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,4,5-trifluorobenzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,4,5-trifluorobenzenesulfonamide is Nc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(F)c(F)cc4F)cc3)ncc12.
What is the InChIKey of N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,4,5-trifluorobenzenesulfonamide?
The InChIKey is OXBIWQUTTBETPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6O2S/c18-11-5-13(20)14(6-12(11)19)29(27,28)26-9-3-1-8(2-4-9)16-22-7-10-15(21)24-25-17(10)23-16/h1-7,26H,(H3,21,22,23,24,25).
What are the key properties of N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,4,5-trifluorobenzenesulfonamide?
N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,4,5-trifluorobenzenesulfonamide has a molecular weight of 420.38 g/mol, XLogP of 2.82, 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]-2,4,5-trifluorobenzenesulfonamide is sourced from PubChem (CID 86269809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).