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

C21H17FN6S — CID 22343607

IUPAC6-(3-aminophenyl)-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine
SMILESNc1cccc(-c2cc(Nc3ccc(Sc4ccncc4)c(F)c3)nc(N)n2)c1
InChIInChI=1S/C21H17FN6S/c22-17-11-15(4-5-19(17)29-16-6-8-25-9-7-16)26-20-12-18(27-21(24)28-20)13-2-1-3-14(23)10-13/h1-12H,23H2,(H3,24,26,27,28)
InChIKeyYNIDIOQXKCEDOG-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.74
Rot. Bonds5

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

6-(3-aminophenyl)-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine (PubChem CID 22343607) has the molecular formula C21H17FN6S and a molecular weight of 404.47 g/mol. Its IUPAC name is 6-(3-aminophenyl)-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-aminophenyl)-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine
PubChem CID22343607
Molecular FormulaC21H17FN6S
Molecular Weight404.47 g/mol
Exact Mass404.12
IUPAC Name6-(3-aminophenyl)-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine
SMILESNc1cccc(-c2cc(Nc3ccc(Sc4ccncc4)c(F)c3)nc(N)n2)c1
InChIInChI=1S/C21H17FN6S/c22-17-11-15(4-5-19(17)29-16-6-8-25-9-7-16)26-20-12-18(27-21(24)28-20)13-2-1-3-14(23)10-13/h1-12H,23H2,(H3,24,26,27,28)
InChIKeyYNIDIOQXKCEDOG-UHFFFAOYSA-N
XLogP4.74
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminophenyl)-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(3-aminophenyl)-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine (CID 22343607) is 6-(3-aminophenyl)-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-aminophenyl)-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-aminophenyl)-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine is Nc1cccc(-c2cc(Nc3ccc(Sc4ccncc4)c(F)c3)nc(N)n2)c1.
What is the InChIKey of 6-(3-aminophenyl)-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine?
The InChIKey is YNIDIOQXKCEDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6S/c22-17-11-15(4-5-19(17)29-16-6-8-25-9-7-16)26-20-12-18(27-21(24)28-20)13-2-1-3-14(23)10-13/h1-12H,23H2,(H3,24,26,27,28).
What are the key properties of 6-(3-aminophenyl)-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine?
6-(3-aminophenyl)-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine has a molecular weight of 404.47 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminophenyl)-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 22343607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).