2-fluoro-5-[[4-(5-methyl-1-phenyl-3-propylsulfanylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile

C24H21FN6S — CID 10203902

IUPAC2-fluoro-5-[[4-(5-methyl-1-phenyl-3-propylsulfanylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCCCSc1nn(-c2ccccc2)c(C)c1-c1ccnc(Nc2ccc(F)c(C#N)c2)n1
InChIInChI=1S/C24H21FN6S/c1-3-13-32-23-22(16(2)31(30-23)19-7-5-4-6-8-19)21-11-12-27-24(29-21)28-18-9-10-20(25)17(14-18)15-26/h4-12,14H,3,13H2,1-2H3,(H,27,28,29)
InChIKeyLWXONQAZHAKGDQ-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.89
Rot. Bonds7

About 2-fluoro-5-[[4-(5-methyl-1-phenyl-3-propylsulfanylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile

2-fluoro-5-[[4-(5-methyl-1-phenyl-3-propylsulfanylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 10203902) has the molecular formula C24H21FN6S and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-fluoro-5-[[4-(5-methyl-1-phenyl-3-propylsulfanylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[4-(5-methyl-1-phenyl-3-propylsulfanylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID10203902
Molecular FormulaC24H21FN6S
Molecular Weight444.54 g/mol
Exact Mass444.15
IUPAC Name2-fluoro-5-[[4-(5-methyl-1-phenyl-3-propylsulfanylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCCCSc1nn(-c2ccccc2)c(C)c1-c1ccnc(Nc2ccc(F)c(C#N)c2)n1
InChIInChI=1S/C24H21FN6S/c1-3-13-32-23-22(16(2)31(30-23)19-7-5-4-6-8-19)21-11-12-27-24(29-21)28-18-9-10-20(25)17(14-18)15-26/h4-12,14H,3,13H2,1-2H3,(H,27,28,29)
InChIKeyLWXONQAZHAKGDQ-UHFFFAOYSA-N
XLogP5.89
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[4-(5-methyl-1-phenyl-3-propylsulfanylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-fluoro-5-[[4-(5-methyl-1-phenyl-3-propylsulfanylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile (CID 10203902) is 2-fluoro-5-[[4-(5-methyl-1-phenyl-3-propylsulfanylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[4-(5-methyl-1-phenyl-3-propylsulfanylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[4-(5-methyl-1-phenyl-3-propylsulfanylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile is CCCSc1nn(-c2ccccc2)c(C)c1-c1ccnc(Nc2ccc(F)c(C#N)c2)n1.
What is the InChIKey of 2-fluoro-5-[[4-(5-methyl-1-phenyl-3-propylsulfanylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is LWXONQAZHAKGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6S/c1-3-13-32-23-22(16(2)31(30-23)19-7-5-4-6-8-19)21-11-12-27-24(29-21)28-18-9-10-20(25)17(14-18)15-26/h4-12,14H,3,13H2,1-2H3,(H,27,28,29).
What are the key properties of 2-fluoro-5-[[4-(5-methyl-1-phenyl-3-propylsulfanylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
2-fluoro-5-[[4-(5-methyl-1-phenyl-3-propylsulfanylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 444.54 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[4-(5-methyl-1-phenyl-3-propylsulfanylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 10203902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).