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

C24H17FN6S — CID 11575811

IUPAC4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-quinolin-6-ylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(-c2ccc3ncccc3c2)n1
InChIInChI=1S/C24H17FN6S/c25-19-13-17(4-6-22(19)32-18-7-10-27-11-8-18)29-23-14-21(30-24(26)31-23)16-3-5-20-15(12-16)2-1-9-28-20/h1-14H,(H3,26,29,30,31)
InChIKeyCUKDQCFMHVZIBP-UHFFFAOYSA-N
MW440.51 g/mol
LogP5.70
Rot. Bonds5

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

4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-quinolin-6-ylpyrimidine-2,4-diamine (PubChem CID 11575811) has the molecular formula C24H17FN6S and a molecular weight of 440.51 g/mol. Its IUPAC name is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-quinolin-6-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-quinolin-6-ylpyrimidine-2,4-diamine
PubChem CID11575811
Molecular FormulaC24H17FN6S
Molecular Weight440.51 g/mol
Exact Mass440.12
IUPAC Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-quinolin-6-ylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(-c2ccc3ncccc3c2)n1
InChIInChI=1S/C24H17FN6S/c25-19-13-17(4-6-22(19)32-18-7-10-27-11-8-18)29-23-14-21(30-24(26)31-23)16-3-5-20-15(12-16)2-1-9-28-20/h1-14H,(H3,26,29,30,31)
InChIKeyCUKDQCFMHVZIBP-UHFFFAOYSA-N
XLogP5.70
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 55.70
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-quinolin-6-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-quinolin-6-ylpyrimidine-2,4-diamine (CID 11575811) is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-quinolin-6-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-quinolin-6-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-quinolin-6-ylpyrimidine-2,4-diamine is Nc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(-c2ccc3ncccc3c2)n1.
What is the InChIKey of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-quinolin-6-ylpyrimidine-2,4-diamine?
The InChIKey is CUKDQCFMHVZIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN6S/c25-19-13-17(4-6-22(19)32-18-7-10-27-11-8-18)29-23-14-21(30-24(26)31-23)16-3-5-20-15(12-16)2-1-9-28-20/h1-14H,(H3,26,29,30,31).
What are the key properties of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-quinolin-6-ylpyrimidine-2,4-diamine?
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-quinolin-6-ylpyrimidine-2,4-diamine has a molecular weight of 440.51 g/mol, XLogP of 5.70, 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-quinolin-6-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 11575811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).