2-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(4-fluorophenyl)acetamide

C26H27FN6O2 — CID 118737512

IUPAC2-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C26H27FN6O2/c1-17-13-19(15-28)14-18(2)25(17)35-24-7-10-29-26(32-24)31-22-8-11-33(12-9-22)16-23(34)30-21-5-3-20(27)4-6-21/h3-7,10,13-14,22H,8-9,11-12,16H2,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyZOXISKLCGMUDBR-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.41
Rot. Bonds7

About 2-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(4-fluorophenyl)acetamide

2-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 118737512) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID118737512
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name2-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C26H27FN6O2/c1-17-13-19(15-28)14-18(2)25(17)35-24-7-10-29-26(32-24)31-22-8-11-33(12-9-22)16-23(34)30-21-5-3-20(27)4-6-21/h3-7,10,13-14,22H,8-9,11-12,16H2,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyZOXISKLCGMUDBR-UHFFFAOYSA-N
XLogP4.41
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(4-fluorophenyl)acetamide (CID 118737512) is 2-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(4-fluorophenyl)acetamide is Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccc(F)cc3)CC2)n1.
What is the InChIKey of 2-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is ZOXISKLCGMUDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-17-13-19(15-28)14-18(2)25(17)35-24-7-10-29-26(32-24)31-22-8-11-33(12-9-22)16-23(34)30-21-5-3-20(27)4-6-21/h3-7,10,13-14,22H,8-9,11-12,16H2,1-2H3,(H,30,34)(H,29,31,32).
What are the key properties of 2-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 474.54 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 118737512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).