N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine

C17H20FN5S — CID 72889142

IUPACN-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nc(NCCCSCc2ccccc2F)c2cnn(C)c2n1
InChIInChI=1S/C17H20FN5S/c1-12-21-16(14-10-20-23(2)17(14)22-12)19-8-5-9-24-11-13-6-3-4-7-15(13)18/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,19,21,22)
InChIKeyNYHDKBWYZSBBQE-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.55
Rot. Bonds7

About N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine

N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72889142) has the molecular formula C17H20FN5S and a molecular weight of 345.45 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72889142
Molecular FormulaC17H20FN5S
Molecular Weight345.45 g/mol
Exact Mass345.14
IUPAC NameN-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nc(NCCCSCc2ccccc2F)c2cnn(C)c2n1
InChIInChI=1S/C17H20FN5S/c1-12-21-16(14-10-20-23(2)17(14)22-12)19-8-5-9-24-11-13-6-3-4-7-15(13)18/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,19,21,22)
InChIKeyNYHDKBWYZSBBQE-UHFFFAOYSA-N
XLogP3.55
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 72877661
1-methyl-6-(pentylsulfanylmethyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
CID 107756434
1-(2-fluorophenyl)-6-methyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
CID 80726304
6-N-[(2-fluorophenyl)methyl]-1-methyl-4-N-(2-methylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 25191919
1,6-dimethyl-N-(pyridin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166185839
1,6-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 72853746
[6-[(2-fluorophenyl)sulfanylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 63221859
1-[(2-chlorophenyl)methyl]-N-ethyl-6-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 80726880
N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 56903299
N-(3,3-dichloroprop-2-enyl)-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 138019388
4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
CID 146059584
(1R)-N'-(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
CID 95724905

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine (CID 72889142) is N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1nc(NCCCSCc2ccccc2F)c2cnn(C)c2n1.
What is the InChIKey of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NYHDKBWYZSBBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5S/c1-12-21-16(14-10-20-23(2)17(14)22-12)19-8-5-9-24-11-13-6-3-4-7-15(13)18/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,19,21,22).
What are the key properties of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 345.45 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72889142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).