ethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate

C25H36N6O2 — CID 40884960

IUPACethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)C[C@@H](Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(C)cc1
InChIInChI=1S/C25H36N6O2/c1-3-33-22(32)18-21(20-12-10-19(2)11-13-20)26-23-27-24(30-14-6-4-7-15-30)29-25(28-23)31-16-8-5-9-17-31/h10-13,21H,3-9,14-18H2,1-2H3,(H,26,27,28,29)/t21-/m1/s1
InChIKeyYHZOGYBBFLYGQQ-OAQYLSRUSA-N
MW452.60 g/mol
LogP4.27
Rot. Bonds8

About ethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate

ethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate (PubChem CID 40884960) has the molecular formula C25H36N6O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is ethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate
PubChem CID40884960
Molecular FormulaC25H36N6O2
Molecular Weight452.60 g/mol
Exact Mass452.29
IUPAC Nameethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)C[C@@H](Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(C)cc1
InChIInChI=1S/C25H36N6O2/c1-3-33-22(32)18-21(20-12-10-19(2)11-13-20)26-23-27-24(30-14-6-4-7-15-30)29-25(28-23)31-16-8-5-9-17-31/h10-13,21H,3-9,14-18H2,1-2H3,(H,26,27,28,29)/t21-/m1/s1
InChIKeyYHZOGYBBFLYGQQ-OAQYLSRUSA-N
XLogP4.27
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate with MolForge

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Related Compounds

3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid
CID 3242819
ethyl (3S)-3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate
CID 42584005
ethyl 3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate
CID 3877386
(3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid
CID 1261101
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
N-propan-2-yl-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 623866
azane;2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylacetamide;molecular hydrogen;hydrochloride
CID 160704742
ethyl 2-[5-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126208499
2-[[4-(propylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]propanamide
CID 80776199
N-[2-acetamido-1-(4-methylphenyl)ethyl]-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 166434715
4-(ethylamino)-6-piperidin-1-yl-1,3,5-triazine-2-carboxamide
CID 672103
ethyl (3S)-3-[(2,5-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7310541

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of ethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate (CID 40884960) is ethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate is CCOC(=O)C[C@@H](Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(C)cc1.
What is the InChIKey of ethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate?
The InChIKey is YHZOGYBBFLYGQQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H36N6O2/c1-3-33-22(32)18-21(20-12-10-19(2)11-13-20)26-23-27-24(30-14-6-4-7-15-30)29-25(28-23)31-16-8-5-9-17-31/h10-13,21H,3-9,14-18H2,1-2H3,(H,26,27,28,29)/t21-/m1/s1.
What are the key properties of ethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate?
ethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate has a molecular weight of 452.60 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 40884960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).