3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid

C23H32N6O2 — CID 3242819

IUPAC3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C23H32N6O2/c1-17-8-10-18(11-9-17)19(16-20(30)31)24-21-25-22(28-12-4-2-5-13-28)27-23(26-21)29-14-6-3-7-15-29/h8-11,19H,2-7,12-16H2,1H3,(H,30,31)(H,24,25,26,27)
InChIKeyWGLAIGWPGUCUNX-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.79
Rot. Bonds7

About 3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid

3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 3242819) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID3242819
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C23H32N6O2/c1-17-8-10-18(11-9-17)19(16-20(30)31)24-21-25-22(28-12-4-2-5-13-28)27-23(26-21)29-14-6-3-7-15-29/h8-11,19H,2-7,12-16H2,1H3,(H,30,31)(H,24,25,26,27)
InChIKeyWGLAIGWPGUCUNX-UHFFFAOYSA-N
XLogP3.79
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid
CID 1261101
ethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate
CID 40884960
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
2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]acetic acid
CID 4767455
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
N-[2-acetamido-1-(4-methylphenyl)ethyl]-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 166434715
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
[1-(4-methylphenyl)-3-phenyl-3-piperidin-1-ylpropyl]carbamic acid
CID 57092140
(3R)-3-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid
CID 9267692
(3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 7084661

Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid (CID 3242819) is 3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1.
What is the InChIKey of 3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is WGLAIGWPGUCUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-17-8-10-18(11-9-17)19(16-20(30)31)24-21-25-22(28-12-4-2-5-13-28)27-23(26-21)29-14-6-3-7-15-29/h8-11,19H,2-7,12-16H2,1H3,(H,30,31)(H,24,25,26,27).
What are the key properties of 3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid?
3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 424.55 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 3242819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).