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

C18H13ClF2N6O2S — CID 86269393

IUPACN-[4-(3-amino-4-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-chloro-3,5-difluorobenzenesulfonamide
SMILESCc1nc(-c2ccc(NS(=O)(=O)c3cc(F)cc(F)c3Cl)cc2)nc2n[nH]c(N)c12
InChIInChI=1S/C18H13ClF2N6O2S/c1-8-14-16(22)25-26-18(14)24-17(23-8)9-2-4-11(5-3-9)27-30(28,29)13-7-10(20)6-12(21)15(13)19/h2-7,27H,1H3,(H3,22,23,24,25,26)
InChIKeyPURKNGJSPQBEIA-UHFFFAOYSA-N
MW450.86 g/mol
LogP3.64
Rot. Bonds4

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

N-[4-(3-amino-4-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-chloro-3,5-difluorobenzenesulfonamide (PubChem CID 86269393) has the molecular formula C18H13ClF2N6O2S and a molecular weight of 450.86 g/mol. Its IUPAC name is N-[4-(3-amino-4-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-chloro-3,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-4-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-chloro-3,5-difluorobenzenesulfonamide
PubChem CID86269393
Molecular FormulaC18H13ClF2N6O2S
Molecular Weight450.86 g/mol
Exact Mass450.05
IUPAC NameN-[4-(3-amino-4-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-chloro-3,5-difluorobenzenesulfonamide
SMILESCc1nc(-c2ccc(NS(=O)(=O)c3cc(F)cc(F)c3Cl)cc2)nc2n[nH]c(N)c12
InChIInChI=1S/C18H13ClF2N6O2S/c1-8-14-16(22)25-26-18(14)24-17(23-8)9-2-4-11(5-3-9)27-30(28,29)13-7-10(20)6-12(21)15(13)19/h2-7,27H,1H3,(H3,22,23,24,25,26)
InChIKeyPURKNGJSPQBEIA-UHFFFAOYSA-N
XLogP3.64
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.86
LogP ≤ 53.64
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-4-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-chloro-3,5-difluorobenzenesulfonamide?
The IUPAC name of N-[4-(3-amino-4-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-chloro-3,5-difluorobenzenesulfonamide (CID 86269393) is N-[4-(3-amino-4-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-chloro-3,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-4-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-chloro-3,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-4-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-chloro-3,5-difluorobenzenesulfonamide is Cc1nc(-c2ccc(NS(=O)(=O)c3cc(F)cc(F)c3Cl)cc2)nc2n[nH]c(N)c12.
What is the InChIKey of N-[4-(3-amino-4-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-chloro-3,5-difluorobenzenesulfonamide?
The InChIKey is PURKNGJSPQBEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N6O2S/c1-8-14-16(22)25-26-18(14)24-17(23-8)9-2-4-11(5-3-9)27-30(28,29)13-7-10(20)6-12(21)15(13)19/h2-7,27H,1H3,(H3,22,23,24,25,26).
What are the key properties of N-[4-(3-amino-4-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-chloro-3,5-difluorobenzenesulfonamide?
N-[4-(3-amino-4-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-chloro-3,5-difluorobenzenesulfonamide has a molecular weight of 450.86 g/mol, XLogP of 3.64, 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-4-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-chloro-3,5-difluorobenzenesulfonamide is sourced from PubChem (CID 86269393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).