4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine

C16H15FN6S — CID 10236874

IUPAC4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
SMILESCNc1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1
InChIInChI=1S/C16H15FN6S/c1-19-14-9-15(23-16(18)22-14)21-10-2-3-13(12(17)8-10)24-11-4-6-20-7-5-11/h2-9H,1H3,(H4,18,19,21,22,23)
InChIKeyHMDKEVVRNBJTGZ-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.53
Rot. Bonds5

About 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine

4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine (PubChem CID 10236874) has the molecular formula C16H15FN6S and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
PubChem CID10236874
Molecular FormulaC16H15FN6S
Molecular Weight342.40 g/mol
Exact Mass342.11
IUPAC Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
SMILESCNc1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1
InChIInChI=1S/C16H15FN6S/c1-19-14-9-15(23-16(18)22-14)21-10-2-3-13(12(17)8-10)24-11-4-6-20-7-5-11/h2-9H,1H3,(H4,18,19,21,22,23)
InChIKeyHMDKEVVRNBJTGZ-UHFFFAOYSA-N
XLogP3.53
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine (CID 10236874) is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine is CNc1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1.
What is the InChIKey of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine?
The InChIKey is HMDKEVVRNBJTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6S/c1-19-14-9-15(23-16(18)22-14)21-10-2-3-13(12(17)8-10)24-11-4-6-20-7-5-11/h2-9H,1H3,(H4,18,19,21,22,23).
What are the key properties of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine?
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine has a molecular weight of 342.40 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 10236874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).