ethyl 4-[[4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate

C27H35N7O2 — CID 70694365

IUPACethyl 4-[[4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2CCC(Nc3nc(N)nc(Nc4c(C)cc(C)cc4C)n3)CC2)cc1
InChIInChI=1S/C27H35N7O2/c1-5-36-24(35)21-8-6-20(7-9-21)16-34-12-10-22(11-13-34)29-26-31-25(28)32-27(33-26)30-23-18(3)14-17(2)15-19(23)4/h6-9,14-15,22H,5,10-13,16H2,1-4H3,(H4,28,29,30,31,32,33)
InChIKeyJORYPRZHINFRQP-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.38
Rot. Bonds8

About ethyl 4-[[4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate

ethyl 4-[[4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate (PubChem CID 70694365) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is ethyl 4-[[4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate
PubChem CID70694365
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC Nameethyl 4-[[4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2CCC(Nc3nc(N)nc(Nc4c(C)cc(C)cc4C)n3)CC2)cc1
InChIInChI=1S/C27H35N7O2/c1-5-36-24(35)21-8-6-20(7-9-21)16-34-12-10-22(11-13-34)29-26-31-25(28)32-27(33-26)30-23-18(3)14-17(2)15-19(23)4/h6-9,14-15,22H,5,10-13,16H2,1-4H3,(H4,28,29,30,31,32,33)
InChIKeyJORYPRZHINFRQP-UHFFFAOYSA-N
XLogP4.38
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate (CID 70694365) is ethyl 4-[[4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate is CCOC(=O)c1ccc(CN2CCC(Nc3nc(N)nc(Nc4c(C)cc(C)cc4C)n3)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate?
The InChIKey is JORYPRZHINFRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-5-36-24(35)21-8-6-20(7-9-21)16-34-12-10-22(11-13-34)29-26-31-25(28)32-27(33-26)30-23-18(3)14-17(2)15-19(23)4/h6-9,14-15,22H,5,10-13,16H2,1-4H3,(H4,28,29,30,31,32,33).
What are the key properties of ethyl 4-[[4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate?
ethyl 4-[[4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate has a molecular weight of 489.62 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 70694365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).