N-[4-(difluoromethylsulfanyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C12H9F2N5S — CID 42226833

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESFC(F)Sc1ccc(Nc2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C12H9F2N5S/c13-12(14)20-8-3-1-7(2-4-8)18-10-9-5-17-19-11(9)16-6-15-10/h1-6,12H,(H2,15,16,17,18,19)
InChIKeyNDTHDMHTHKHRNQ-UHFFFAOYSA-N
MW293.30 g/mol
LogP3.41
Rot. Bonds4

About N-[4-(difluoromethylsulfanyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

N-[4-(difluoromethylsulfanyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 42226833) has the molecular formula C12H9F2N5S and a molecular weight of 293.30 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID42226833
Molecular FormulaC12H9F2N5S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESFC(F)Sc1ccc(Nc2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C12H9F2N5S/c13-12(14)20-8-3-1-7(2-4-8)18-10-9-5-17-19-11(9)16-6-15-10/h1-6,12H,(H2,15,16,17,18,19)
InChIKeyNDTHDMHTHKHRNQ-UHFFFAOYSA-N
XLogP3.41
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Cgp 57380
CID 11644425
4-Amino-1-phenylpyrazolo(3,4-d)pyrimidine
CID 4879
1H-Pyrazolo[3,4-d]pyrimidine-3,4-diamine, N,N'-diphenyl-
CID 5327823
N-(3-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 2421499
4-(2-Phenylhydrazinyl)-1h-Pyrazolo[3,4-D]pyrimidine
CID 71581433
4-Isopropylsulfanyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
CID 864540
N-(4-bromophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 932209
N-butyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 219760
N-[(E)-(4-aminophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70693349
N-tert-butyl-1-phenyl-4-pyrazolo[3,4-d]pyrimidinamine
CID 711507
4-[4-(2-fluorophenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
CID 2422341
1-(4''-Trifluoromethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
CID 24873855

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 42226833) is N-[4-(difluoromethylsulfanyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is FC(F)Sc1ccc(Nc2ncnc3[nH]ncc23)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is NDTHDMHTHKHRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N5S/c13-12(14)20-8-3-1-7(2-4-8)18-10-9-5-17-19-11(9)16-6-15-10/h1-6,12H,(H2,15,16,17,18,19).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[4-(difluoromethylsulfanyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 293.30 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 42226833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).