2-[[4-[2-[[4-(4-fluoroanilino)-6-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid

C34H39FN6O3 — CID 25176895

IUPAC2-[[4-[2-[[4-(4-fluoroanilino)-6-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCC(c4ccccc4)CC3)n2)cc1)C(=O)O
InChIInChI=1S/C34H39FN6O3/c1-3-25(31(42)43)23-24-9-15-30(16-10-24)44-22-21-40(2)33-37-32(36-29-13-11-28(35)12-14-29)38-34(39-33)41-19-17-27(18-20-41)26-7-5-4-6-8-26/h4-16,25,27H,3,17-23H2,1-2H3,(H,42,43)(H,36,37,38,39)
InChIKeyMPBQWECPYVTKDC-UHFFFAOYSA-N
MW598.72 g/mol
LogP6.31
Rot. Bonds13

About 2-[[4-[2-[[4-(4-fluoroanilino)-6-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid

2-[[4-[2-[[4-(4-fluoroanilino)-6-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid (PubChem CID 25176895) has the molecular formula C34H39FN6O3 and a molecular weight of 598.72 g/mol. Its IUPAC name is 2-[[4-[2-[[4-(4-fluoroanilino)-6-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[4-(4-fluoroanilino)-6-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
PubChem CID25176895
Molecular FormulaC34H39FN6O3
Molecular Weight598.72 g/mol
Exact Mass598.31
IUPAC Name2-[[4-[2-[[4-(4-fluoroanilino)-6-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCC(c4ccccc4)CC3)n2)cc1)C(=O)O
InChIInChI=1S/C34H39FN6O3/c1-3-25(31(42)43)23-24-9-15-30(16-10-24)44-22-21-40(2)33-37-32(36-29-13-11-28(35)12-14-29)38-34(39-33)41-19-17-27(18-20-41)26-7-5-4-6-8-26/h4-16,25,27H,3,17-23H2,1-2H3,(H,42,43)(H,36,37,38,39)
InChIKeyMPBQWECPYVTKDC-UHFFFAOYSA-N
XLogP6.31
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.72
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[2-[[4-(4-fluoroanilino)-6-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid with MolForge

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Related Compounds

Methyl 4-{6-[(2,4-difluorophenyl)amino]-4-morpholin-4-yl-1,3,5-triazin-2-yloxy}benzoate
CID 1500628
3-[(3-Fluorophenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
CID 11284930
methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11363675
2-[[4-[2-[[4-(4-Fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
CID 25176831
2-[[4-[2-[[4-(4-Fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
CID 25176832
2-[[4-[2-[[4-(2-Ethylpiperidin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
CID 25176835
2-[[4-[2-[[4-(4-Fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
CID 25176896
2-[[4-[2-[[4-(Diethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
CID 25176897
2-[[4-[2-[[4-(Cyclohexylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
CID 25176899
2-[[4-[2-[[4-(Cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
CID 25176962
2-Ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
CID 25177417
2-Ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
CID 25177492

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-(4-fluoroanilino)-6-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[2-[[4-(4-fluoroanilino)-6-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid (CID 25176895) is 2-[[4-[2-[[4-(4-fluoroanilino)-6-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[2-[[4-(4-fluoroanilino)-6-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[2-[[4-(4-fluoroanilino)-6-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCC(c4ccccc4)CC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[[4-(4-fluoroanilino)-6-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?
The InChIKey is MPBQWECPYVTKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN6O3/c1-3-25(31(42)43)23-24-9-15-30(16-10-24)44-22-21-40(2)33-37-32(36-29-13-11-28(35)12-14-29)38-34(39-33)41-19-17-27(18-20-41)26-7-5-4-6-8-26/h4-16,25,27H,3,17-23H2,1-2H3,(H,42,43)(H,36,37,38,39).
What are the key properties of 2-[[4-[2-[[4-(4-fluoroanilino)-6-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?
2-[[4-[2-[[4-(4-fluoroanilino)-6-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 598.72 g/mol, XLogP of 6.31, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[4-(4-fluoroanilino)-6-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 25176895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).