3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]benzamide

C25H25FN6O2 — CID 24958771

IUPAC3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1F
InChIInChI=1S/C25H25FN6O2/c1-15-10-17(13-27)11-16(2)22(15)34-24-21(26)14-29-25(31-24)30-19-6-8-32(9-7-19)20-5-3-4-18(12-20)23(28)33/h3-5,10-12,14,19H,6-9H2,1-2H3,(H2,28,33)(H,29,30,31)
InChIKeyNOIQCRFIOYMHLK-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.08
Rot. Bonds6

About 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]benzamide

3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]benzamide (PubChem CID 24958771) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]benzamide.

Molecular Properties

Compound Name3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]benzamide
PubChem CID24958771
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1F
InChIInChI=1S/C25H25FN6O2/c1-15-10-17(13-27)11-16(2)22(15)34-24-21(26)14-29-25(31-24)30-19-6-8-32(9-7-19)20-5-3-4-18(12-20)23(28)33/h3-5,10-12,14,19H,6-9H2,1-2H3,(H2,28,33)(H,29,30,31)
InChIKeyNOIQCRFIOYMHLK-UHFFFAOYSA-N
XLogP4.08
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The IUPAC name of 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]benzamide (CID 24958771) is 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]benzamide.
What is the SMILES notation for 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The canonical SMILES for 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]benzamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1F.
What is the InChIKey of 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The InChIKey is NOIQCRFIOYMHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-15-10-17(13-27)11-16(2)22(15)34-24-21(26)14-29-25(31-24)30-19-6-8-32(9-7-19)20-5-3-4-18(12-20)23(28)33/h3-5,10-12,14,19H,6-9H2,1-2H3,(H2,28,33)(H,29,30,31).
What are the key properties of 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]benzamide has a molecular weight of 460.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]benzamide is sourced from PubChem (CID 24958771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).