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

C25H26N6O2 — CID 24958409

IUPAC3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1
InChIInChI=1S/C25H26N6O2/c1-16-12-18(15-26)13-17(2)23(16)33-22-6-9-28-25(30-22)29-20-7-10-31(11-8-20)21-5-3-4-19(14-21)24(27)32/h3-6,9,12-14,20H,7-8,10-11H2,1-2H3,(H2,27,32)(H,28,29,30)
InChIKeyJAEOMAZCAGUYJH-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.94
Rot. Bonds6

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

3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide (PubChem CID 24958409) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide.

Molecular Properties

Compound Name3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
PubChem CID24958409
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1
InChIInChI=1S/C25H26N6O2/c1-16-12-18(15-26)13-17(2)23(16)33-22-6-9-28-25(30-22)29-20-7-10-31(11-8-20)21-5-3-4-19(14-21)24(27)32/h3-6,9,12-14,20H,7-8,10-11H2,1-2H3,(H2,27,32)(H,28,29,30)
InChIKeyJAEOMAZCAGUYJH-UHFFFAOYSA-N
XLogP3.94
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.94
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)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The IUPAC name of 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide (CID 24958409) is 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide.
What is the SMILES notation for 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The canonical SMILES for 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide is Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1.
What is the InChIKey of 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The InChIKey is JAEOMAZCAGUYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-16-12-18(15-26)13-17(2)23(16)33-22-6-9-28-25(30-22)29-20-7-10-31(11-8-20)21-5-3-4-19(14-21)24(27)32/h3-6,9,12-14,20H,7-8,10-11H2,1-2H3,(H2,27,32)(H,28,29,30).
What are the key properties of 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide has a molecular weight of 442.52 g/mol, XLogP of 3.94, 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)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide is sourced from PubChem (CID 24958409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).