2-(aminomethyl)-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidin-4-amine

C21H17FN6S — CID 142269328

IUPAC2-(aminomethyl)-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidin-4-amine
SMILESNCc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(-c2cccnc2)n1
InChIInChI=1S/C21H17FN6S/c22-17-10-15(3-4-19(17)29-16-5-8-24-9-6-16)26-20-11-18(27-21(12-23)28-20)14-2-1-7-25-13-14/h1-11,13H,12,23H2,(H,26,27,28)
InChIKeyPXAGVLHAJSZUAO-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.43
Rot. Bonds6

About 2-(aminomethyl)-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidin-4-amine

2-(aminomethyl)-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidin-4-amine (PubChem CID 142269328) has the molecular formula C21H17FN6S and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(aminomethyl)-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidin-4-amine
PubChem CID142269328
Molecular FormulaC21H17FN6S
Molecular Weight404.47 g/mol
Exact Mass404.12
IUPAC Name2-(aminomethyl)-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidin-4-amine
SMILESNCc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(-c2cccnc2)n1
InChIInChI=1S/C21H17FN6S/c22-17-10-15(3-4-19(17)29-16-5-8-24-9-6-16)26-20-11-18(27-21(12-23)28-20)14-2-1-7-25-13-14/h1-11,13H,12,23H2,(H,26,27,28)
InChIKeyPXAGVLHAJSZUAO-UHFFFAOYSA-N
XLogP4.43
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
4-Methyl-6-[(4-methylphenyl)thio]-2-(2-pyridyl)pyrimidine
CID 2725934
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-4-yl)pyrimidin-4-amine
CID 4193543
N~4~,N~4~-Bis[(Pyridin-2-Yl)methyl]-6-(Thiophen-3-Yl)pyrimidine-2,4-Diamine
CID 124220259
2-(Pyridin-2-yl)-4-(m-tolylthio)pyrimidine
CID 11460152
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145991893
N-(2-phenylethyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 44590980
N1-(7-(4-(methylthio)phenyl)-1,6-naphthyridin-5-yl)propane-1,3-diamine
CID 10215165
2-(Pyridin-2-yl)-4-(4-(trifluoromethyl)phenylthio)pyrimidine
CID 11256060
2-(Pyridin-2-yl)-4-(3-(trifluoromethyl)phenylthio)pyrimidine
CID 11450419
7-methyl-N-(5-methyl-2-phenylsulfanyl-phenyl)-1,8-naphthyridin-4-amine
CID 16214862
2-thiomorpholino-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52944760

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidin-4-amine?
The IUPAC name of 2-(aminomethyl)-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidin-4-amine (CID 142269328) is 2-(aminomethyl)-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidin-4-amine.
What is the SMILES notation for 2-(aminomethyl)-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidin-4-amine?
The canonical SMILES for 2-(aminomethyl)-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidin-4-amine is NCc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(-c2cccnc2)n1.
What is the InChIKey of 2-(aminomethyl)-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidin-4-amine?
The InChIKey is PXAGVLHAJSZUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6S/c22-17-10-15(3-4-19(17)29-16-5-8-24-9-6-16)26-20-11-18(27-21(12-23)28-20)14-2-1-7-25-13-14/h1-11,13H,12,23H2,(H,26,27,28).
What are the key properties of 2-(aminomethyl)-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidin-4-amine?
2-(aminomethyl)-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidin-4-amine has a molecular weight of 404.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 142269328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).