methyl 4-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]butanoate

C26H32N8O3 — CID 177380016

IUPACmethyl 4-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]butanoate
SMILESCOC(=O)CCCn1cc(CN2CCC(Nc3nccc(Oc4c(C)cc(C#N)cc4C)n3)CC2)nn1
InChIInChI=1S/C26H32N8O3/c1-18-13-20(15-27)14-19(2)25(18)37-23-6-9-28-26(30-23)29-21-7-11-33(12-8-21)16-22-17-34(32-31-22)10-4-5-24(35)36-3/h6,9,13-14,17,21H,4-5,7-8,10-12,16H2,1-3H3,(H,28,29,30)
InChIKeyCMFIDZLWGKZHOH-UHFFFAOYSA-N
MW504.60 g/mol
LogP3.38
Rot. Bonds10

About methyl 4-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]butanoate

methyl 4-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]butanoate (PubChem CID 177380016) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is methyl 4-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]butanoate
PubChem CID177380016
Molecular FormulaC26H32N8O3
Molecular Weight504.60 g/mol
Exact Mass504.26
IUPAC Namemethyl 4-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]butanoate
SMILESCOC(=O)CCCn1cc(CN2CCC(Nc3nccc(Oc4c(C)cc(C#N)cc4C)n3)CC2)nn1
InChIInChI=1S/C26H32N8O3/c1-18-13-20(15-27)14-19(2)25(18)37-23-6-9-28-26(30-23)29-21-7-11-33(12-8-21)16-22-17-34(32-31-22)10-4-5-24(35)36-3/h6,9,13-14,17,21H,4-5,7-8,10-12,16H2,1-3H3,(H,28,29,30)
InChIKeyCMFIDZLWGKZHOH-UHFFFAOYSA-N
XLogP3.38
TPSA131.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]butanoate?
The IUPAC name of methyl 4-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]butanoate (CID 177380016) is methyl 4-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]butanoate?
The canonical SMILES for methyl 4-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]butanoate is COC(=O)CCCn1cc(CN2CCC(Nc3nccc(Oc4c(C)cc(C#N)cc4C)n3)CC2)nn1.
What is the InChIKey of methyl 4-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]butanoate?
The InChIKey is CMFIDZLWGKZHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-18-13-20(15-27)14-19(2)25(18)37-23-6-9-28-26(30-23)29-21-7-11-33(12-8-21)16-22-17-34(32-31-22)10-4-5-24(35)36-3/h6,9,13-14,17,21H,4-5,7-8,10-12,16H2,1-3H3,(H,28,29,30).
What are the key properties of methyl 4-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]butanoate?
methyl 4-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]butanoate has a molecular weight of 504.60 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]butanoate is sourced from PubChem (CID 177380016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).