6-[4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine

C19H13ClF2N4O2S — CID 162019964

IUPAC6-[4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1[nH]nc2nc(-c3ccc(CS(=O)(=O)c4cc(Cl)c(F)cc4F)cc3)ncc12
InChIInChI=1S/C19H13ClF2N4O2S/c1-10-13-8-23-18(24-19(13)26-25-10)12-4-2-11(3-5-12)9-29(27,28)17-6-14(20)15(21)7-16(17)22/h2-8H,9H2,1H3,(H,23,24,25,26)
InChIKeyYUPVZMCSJNECCX-UHFFFAOYSA-N
MW434.86 g/mol
LogP4.23
Rot. Bonds4

About 6-[4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine

6-[4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 162019964) has the molecular formula C19H13ClF2N4O2S and a molecular weight of 434.86 g/mol. Its IUPAC name is 6-[4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-[4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID162019964
Molecular FormulaC19H13ClF2N4O2S
Molecular Weight434.86 g/mol
Exact Mass434.04
IUPAC Name6-[4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1[nH]nc2nc(-c3ccc(CS(=O)(=O)c4cc(Cl)c(F)cc4F)cc3)ncc12
InChIInChI=1S/C19H13ClF2N4O2S/c1-10-13-8-23-18(24-19(13)26-25-10)12-4-2-11(3-5-12)9-29(27,28)17-6-14(20)15(21)7-16(17)22/h2-8H,9H2,1H3,(H,23,24,25,26)
InChIKeyYUPVZMCSJNECCX-UHFFFAOYSA-N
XLogP4.23
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-[4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine (CID 162019964) is 6-[4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-[4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-[4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine is Cc1[nH]nc2nc(-c3ccc(CS(=O)(=O)c4cc(Cl)c(F)cc4F)cc3)ncc12.
What is the InChIKey of 6-[4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is YUPVZMCSJNECCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N4O2S/c1-10-13-8-23-18(24-19(13)26-25-10)12-4-2-11(3-5-12)9-29(27,28)17-6-14(20)15(21)7-16(17)22/h2-8H,9H2,1H3,(H,23,24,25,26).
What are the key properties of 6-[4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine?
6-[4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 434.86 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 162019964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).