2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid

C24H35N5O5 — CID 142682922

IUPAC2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
SMILESCC1CCN(c2nc(NC(C)C)nc(OCCOc3ccc(OC(C)(C)C(=O)O)cc3)n2)CC1
InChIInChI=1S/C24H35N5O5/c1-16(2)25-21-26-22(29-12-10-17(3)11-13-29)28-23(27-21)33-15-14-32-18-6-8-19(9-7-18)34-24(4,5)20(30)31/h6-9,16-17H,10-15H2,1-5H3,(H,30,31)(H,25,26,27,28)
InChIKeyCAZSCGITYYCORJ-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.63
Rot. Bonds11

About 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid

2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (PubChem CID 142682922) has the molecular formula C24H35N5O5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
PubChem CID142682922
Molecular FormulaC24H35N5O5
Molecular Weight473.57 g/mol
Exact Mass473.26
IUPAC Name2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
SMILESCC1CCN(c2nc(NC(C)C)nc(OCCOc3ccc(OC(C)(C)C(=O)O)cc3)n2)CC1
InChIInChI=1S/C24H35N5O5/c1-16(2)25-21-26-22(29-12-10-17(3)11-13-29)28-23(27-21)33-15-14-32-18-6-8-19(9-7-18)34-24(4,5)20(30)31/h6-9,16-17H,10-15H2,1-5H3,(H,30,31)(H,25,26,27,28)
InChIKeyCAZSCGITYYCORJ-UHFFFAOYSA-N
XLogP3.63
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (CID 142682922) is 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is CC1CCN(c2nc(NC(C)C)nc(OCCOc3ccc(OC(C)(C)C(=O)O)cc3)n2)CC1.
What is the InChIKey of 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid?
The InChIKey is CAZSCGITYYCORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O5/c1-16(2)25-21-26-22(29-12-10-17(3)11-13-29)28-23(27-21)33-15-14-32-18-6-8-19(9-7-18)34-24(4,5)20(30)31/h6-9,16-17H,10-15H2,1-5H3,(H,30,31)(H,25,26,27,28).
What are the key properties of 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid?
2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid has a molecular weight of 473.57 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[2-[[4-(4-methylpiperidin-1-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is sourced from PubChem (CID 142682922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).