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

C21H17FN6S — CID 71146475

IUPAC4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine
SMILESCN(c1ccc(Sc2ccncc2)c(F)c1)c1cc(-c2ccccn2)nc(N)n1
InChIInChI=1S/C21H17FN6S/c1-28(20-13-18(26-21(23)27-20)17-4-2-3-9-25-17)14-5-6-19(16(22)12-14)29-15-7-10-24-11-8-15/h2-13H,1H3,(H2,23,26,27)
InChIKeyRQGRKSPWDIOTPM-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.57
Rot. Bonds5

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

4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine (PubChem CID 71146475) has the molecular formula C21H17FN6S and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine
PubChem CID71146475
Molecular FormulaC21H17FN6S
Molecular Weight404.47 g/mol
Exact Mass404.12
IUPAC Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine
SMILESCN(c1ccc(Sc2ccncc2)c(F)c1)c1cc(-c2ccccn2)nc(N)n1
InChIInChI=1S/C21H17FN6S/c1-28(20-13-18(26-21(23)27-20)17-4-2-3-9-25-17)14-5-6-19(16(22)12-14)29-15-7-10-24-11-8-15/h2-13H,1H3,(H2,23,26,27)
InChIKeyRQGRKSPWDIOTPM-UHFFFAOYSA-N
XLogP4.57
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
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)-4-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine (CID 71146475) is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine is CN(c1ccc(Sc2ccncc2)c(F)c1)c1cc(-c2ccccn2)nc(N)n1.
What is the InChIKey of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine?
The InChIKey is RQGRKSPWDIOTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6S/c1-28(20-13-18(26-21(23)27-20)17-4-2-3-9-25-17)14-5-6-19(16(22)12-14)29-15-7-10-24-11-8-15/h2-13H,1H3,(H2,23,26,27).
What are the key properties of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine?
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine has a molecular weight of 404.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 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)-4-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 71146475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).