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

C28H35FN6O3 — CID 25176831

IUPAC2-[[4-[2-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1)C(=O)O
InChIInChI=1S/C28H35FN6O3/c1-3-21(25(36)37)19-20-7-13-24(14-8-20)38-18-17-34(2)27-31-26(30-23-11-9-22(29)10-12-23)32-28(33-27)35-15-5-4-6-16-35/h7-14,21H,3-6,15-19H2,1-2H3,(H,36,37)(H,30,31,32,33)
InChIKeyRKFNHEDXIOTNPD-UHFFFAOYSA-N
MW522.63 g/mol
LogP4.91
Rot. Bonds12

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

2-[[4-[2-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid (PubChem CID 25176831) has the molecular formula C28H35FN6O3 and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[[4-[2-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
PubChem CID25176831
Molecular FormulaC28H35FN6O3
Molecular Weight522.63 g/mol
Exact Mass522.28
IUPAC Name2-[[4-[2-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1)C(=O)O
InChIInChI=1S/C28H35FN6O3/c1-3-21(25(36)37)19-20-7-13-24(14-8-20)38-18-17-34(2)27-31-26(30-23-11-9-22(29)10-12-23)32-28(33-27)35-15-5-4-6-16-35/h7-14,21H,3-6,15-19H2,1-2H3,(H,36,37)(H,30,31,32,33)
InChIKeyRKFNHEDXIOTNPD-UHFFFAOYSA-N
XLogP4.91
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

Methyl 2-amino-3-[4-[[4-chloro-6-[4-(3-oxomorpholin-4-yl)anilino]-1,3,5-triazin-2-yl]oxy]phenyl]propanoate
CID 145951126
Methyl 4-({4-[(2-fluorophenyl)amino]-6-(2-methylpiperidin-1-YL)-1,3,5-triazin-2-YL}oxy)benzoate
CID 6620861
Methyl 4-{6-[(2,4-difluorophenyl)amino]-4-morpholin-4-yl-1,3,5-triazin-2-yloxy}benzoate
CID 1500628
2-[[4-[(1-Ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-phenylacetic acid
CID 11167854
(2R)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol
CID 11293986
2-Cyclohexyl-2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]acetic acid
CID 11318045
methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11363675
methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11419974
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-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
CID 25176895
2-[[4-[2-[[4-(4-Fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
CID 25176896

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-(4-fluoroanilino)-6-piperidin-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-piperidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid (CID 25176831) is 2-[[4-[2-[[4-(4-fluoroanilino)-6-piperidin-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-piperidin-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-piperidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?
The InChIKey is RKFNHEDXIOTNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O3/c1-3-21(25(36)37)19-20-7-13-24(14-8-20)38-18-17-34(2)27-31-26(30-23-11-9-22(29)10-12-23)32-28(33-27)35-15-5-4-6-16-35/h7-14,21H,3-6,15-19H2,1-2H3,(H,36,37)(H,30,31,32,33).
What are the key properties of 2-[[4-[2-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?
2-[[4-[2-[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 522.63 g/mol, XLogP of 4.91, 12 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-piperidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 25176831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).