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

C15H13FN6S — CID 10172035

IUPAC4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine
SMILESNc1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1
InChIInChI=1S/C15H13FN6S/c16-11-7-9(20-14-8-13(17)21-15(18)22-14)1-2-12(11)23-10-3-5-19-6-4-10/h1-8H,(H5,17,18,20,21,22)
InChIKeyCLKAXQQHMHNRGM-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.07
Rot. Bonds4

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

4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine (PubChem CID 10172035) has the molecular formula C15H13FN6S and a molecular weight of 328.38 g/mol. Its IUPAC name is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine
PubChem CID10172035
Molecular FormulaC15H13FN6S
Molecular Weight328.38 g/mol
Exact Mass328.09
IUPAC Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine
SMILESNc1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1
InChIInChI=1S/C15H13FN6S/c16-11-7-9(20-14-8-13(17)21-15(18)22-14)1-2-12(11)23-10-3-5-19-6-4-10/h1-8H,(H5,17,18,20,21,22)
InChIKeyCLKAXQQHMHNRGM-UHFFFAOYSA-N
XLogP3.07
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.07
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)pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine (CID 10172035) is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine is Nc1cc(Nc2ccc(Sc3ccncc3)c(F)c2)nc(N)n1.
What is the InChIKey of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine?
The InChIKey is CLKAXQQHMHNRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN6S/c16-11-7-9(20-14-8-13(17)21-15(18)22-14)1-2-12(11)23-10-3-5-19-6-4-10/h1-8H,(H5,17,18,20,21,22).
What are the key properties of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine?
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine has a molecular weight of 328.38 g/mol, XLogP of 3.07, 4 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)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 10172035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).