4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine

C24H17FN6O — CID 22324291

IUPAC4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)cc(-c2cccnc2)n1
InChIInChI=1S/C24H17FN6O/c25-19-11-17(29-23-12-20(30-24(26)31-23)16-4-2-9-27-14-16)6-7-22(19)32-21-5-1-3-15-13-28-10-8-18(15)21/h1-14H,(H3,26,29,30,31)
InChIKeyZETYKTSOYBJBER-UHFFFAOYSA-N
MW424.44 g/mol
LogP5.34
Rot. Bonds5

About 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine

4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine (PubChem CID 22324291) has the molecular formula C24H17FN6O and a molecular weight of 424.44 g/mol. Its IUPAC name is 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine
PubChem CID22324291
Molecular FormulaC24H17FN6O
Molecular Weight424.44 g/mol
Exact Mass424.14
IUPAC Name4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)cc(-c2cccnc2)n1
InChIInChI=1S/C24H17FN6O/c25-19-11-17(29-23-12-20(30-24(26)31-23)16-4-2-9-27-14-16)6-7-22(19)32-21-5-1-3-15-13-28-10-8-18(15)21/h1-14H,(H3,26,29,30,31)
InChIKeyZETYKTSOYBJBER-UHFFFAOYSA-N
XLogP5.34
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 55.34
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-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine (CID 22324291) is 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine is Nc1nc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)cc(-c2cccnc2)n1.
What is the InChIKey of 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine?
The InChIKey is ZETYKTSOYBJBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN6O/c25-19-11-17(29-23-12-20(30-24(26)31-23)16-4-2-9-27-14-16)6-7-22(19)32-21-5-1-3-15-13-28-10-8-18(15)21/h1-14H,(H3,26,29,30,31).
What are the key properties of 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine?
4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine has a molecular weight of 424.44 g/mol, XLogP of 5.34, 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-isoquinolin-5-yloxyphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 22324291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).