5-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile

C26H18FN5OS — CID 171347657

IUPAC5-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCc1cc(-c2ccc(F)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nc2sccc12
InChIInChI=1S/C26H18FN5OS/c1-15-11-18(17-3-5-19(27)6-4-17)12-16(2)23(15)33-24-22-9-10-34-25(22)32-26(31-24)30-21-8-7-20(13-28)29-14-21/h3-12,14H,1-2H3,(H,30,31,32)
InChIKeyHZGZBUJFWFYPLP-UHFFFAOYSA-N
MW467.53 g/mol
LogP6.92
Rot. Bonds5

About 5-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile

5-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 171347657) has the molecular formula C26H18FN5OS and a molecular weight of 467.53 g/mol. Its IUPAC name is 5-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID171347657
Molecular FormulaC26H18FN5OS
Molecular Weight467.53 g/mol
Exact Mass467.12
IUPAC Name5-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCc1cc(-c2ccc(F)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nc2sccc12
InChIInChI=1S/C26H18FN5OS/c1-15-11-18(17-3-5-19(27)6-4-17)12-16(2)23(15)33-24-22-9-10-34-25(22)32-26(31-24)30-21-8-7-20(13-28)29-14-21/h3-12,14H,1-2H3,(H,30,31,32)
InChIKeyHZGZBUJFWFYPLP-UHFFFAOYSA-N
XLogP6.92
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 171347657) is 5-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile is Cc1cc(-c2ccc(F)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nc2sccc12.
What is the InChIKey of 5-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is HZGZBUJFWFYPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5OS/c1-15-11-18(17-3-5-19(27)6-4-17)12-16(2)23(15)33-24-22-9-10-34-25(22)32-26(31-24)30-21-8-7-20(13-28)29-14-21/h3-12,14H,1-2H3,(H,30,31,32).
What are the key properties of 5-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
5-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 467.53 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(4-fluorophenyl)-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 171347657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).