6-chloro-4-(2,6-difluoro-3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine

C12H7ClF2N4 — CID 82823257

IUPAC6-chloro-4-(2,6-difluoro-3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine
SMILESCc1ccc(F)c(-c2nc(Cl)nc3[nH]ncc23)c1F
InChIInChI=1S/C12H7ClF2N4/c1-5-2-3-7(14)8(9(5)15)10-6-4-16-19-11(6)18-12(13)17-10/h2-4H,1H3,(H,16,17,18,19)
InChIKeyLKKUDSGJWOOKOJ-UHFFFAOYSA-N
MW280.67 g/mol
LogP3.26
Rot. Bonds1

About 6-chloro-4-(2,6-difluoro-3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine

6-chloro-4-(2,6-difluoro-3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine (PubChem CID 82823257) has the molecular formula C12H7ClF2N4 and a molecular weight of 280.67 g/mol. Its IUPAC name is 6-chloro-4-(2,6-difluoro-3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-chloro-4-(2,6-difluoro-3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine
PubChem CID82823257
Molecular FormulaC12H7ClF2N4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name6-chloro-4-(2,6-difluoro-3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine
SMILESCc1ccc(F)c(-c2nc(Cl)nc3[nH]ncc23)c1F
InChIInChI=1S/C12H7ClF2N4/c1-5-2-3-7(14)8(9(5)15)10-6-4-16-19-11(6)18-12(13)17-10/h2-4H,1H3,(H,16,17,18,19)
InChIKeyLKKUDSGJWOOKOJ-UHFFFAOYSA-N
XLogP3.26
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2,6-difluoro-3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-chloro-4-(2,6-difluoro-3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine (CID 82823257) is 6-chloro-4-(2,6-difluoro-3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-chloro-4-(2,6-difluoro-3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-chloro-4-(2,6-difluoro-3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine is Cc1ccc(F)c(-c2nc(Cl)nc3[nH]ncc23)c1F.
What is the InChIKey of 6-chloro-4-(2,6-difluoro-3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is LKKUDSGJWOOKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF2N4/c1-5-2-3-7(14)8(9(5)15)10-6-4-16-19-11(6)18-12(13)17-10/h2-4H,1H3,(H,16,17,18,19).
What are the key properties of 6-chloro-4-(2,6-difluoro-3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine?
6-chloro-4-(2,6-difluoro-3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 280.67 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2,6-difluoro-3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 82823257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).