4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine

C20H15FN6S — CID 22324283

IUPAC4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(-c2cccnc2)n1
InChIInChI=1S/C20H15FN6S/c21-16-10-14(3-4-18(16)28-15-5-8-23-9-6-15)25-19-11-17(26-20(22)27-19)13-2-1-7-24-12-13/h1-12H,(H3,22,25,26,27)
InChIKeyHPDKRSKDGXBKKI-UHFFFAOYSA-N
MW390.45 g/mol
LogP4.55
Rot. Bonds5

About 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine

4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine (PubChem CID 22324283) has the molecular formula C20H15FN6S and a molecular weight of 390.45 g/mol. Its IUPAC name is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine
PubChem CID22324283
Molecular FormulaC20H15FN6S
Molecular Weight390.45 g/mol
Exact Mass390.11
IUPAC Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(-c2cccnc2)n1
InChIInChI=1S/C20H15FN6S/c21-16-10-14(3-4-18(16)28-15-5-8-23-9-6-15)25-19-11-17(26-20(22)27-19)13-2-1-7-24-12-13/h1-12H,(H3,22,25,26,27)
InChIKeyHPDKRSKDGXBKKI-UHFFFAOYSA-N
XLogP4.55
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.55
H-Bond Donors ≤ 52
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-pyridin-3-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine (CID 22324283) is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine is Nc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(-c2cccnc2)n1.
What is the InChIKey of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine?
The InChIKey is HPDKRSKDGXBKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6S/c21-16-10-14(3-4-18(16)28-15-5-8-23-9-6-15)25-19-11-17(26-20(22)27-19)13-2-1-7-24-12-13/h1-12H,(H3,22,25,26,27).
What are the key properties of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine?
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine has a molecular weight of 390.45 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 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-pyridin-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 22324283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).