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

C29H37FN6O3 — CID 25176899

IUPAC2-[[4-[2-[[4-(cyclohexylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(NC3CCCCC3)n2)cc1)C(=O)O
InChIInChI=1S/C29H37FN6O3/c1-3-21(26(37)38)19-20-9-15-25(16-10-20)39-18-17-36(2)29-34-27(31-23-7-5-4-6-8-23)33-28(35-29)32-24-13-11-22(30)12-14-24/h9-16,21,23H,3-8,17-19H2,1-2H3,(H,37,38)(H2,31,32,33,34,35)
InChIKeyJULDPDVBPUKYMR-UHFFFAOYSA-N
MW536.65 g/mol
LogP5.67
Rot. Bonds13

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

2-[[4-[2-[[4-(cyclohexylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid (PubChem CID 25176899) has the molecular formula C29H37FN6O3 and a molecular weight of 536.65 g/mol. Its IUPAC name is 2-[[4-[2-[[4-(cyclohexylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[4-(cyclohexylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
PubChem CID25176899
Molecular FormulaC29H37FN6O3
Molecular Weight536.65 g/mol
Exact Mass536.29
IUPAC Name2-[[4-[2-[[4-(cyclohexylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(NC3CCCCC3)n2)cc1)C(=O)O
InChIInChI=1S/C29H37FN6O3/c1-3-21(26(37)38)19-20-9-15-25(16-10-20)39-18-17-36(2)29-34-27(31-23-7-5-4-6-8-23)33-28(35-29)32-24-13-11-22(30)12-14-24/h9-16,21,23H,3-8,17-19H2,1-2H3,(H,37,38)(H2,31,32,33,34,35)
InChIKeyJULDPDVBPUKYMR-UHFFFAOYSA-N
XLogP5.67
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[2-[[4-(cyclohexylamino)-6-(4-fluoroanilino)-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-{6-[(2,4-difluorophenyl)amino]-4-morpholin-4-yl-1,3,5-triazin-2-yloxy}benzoate
CID 1500628
methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11155234
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
[4-[(1-Ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl] 2-amino-2-phenylacetate
CID 11306501
2-[[4-[(1-Ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(4-hydroxyphenyl)acetic acid
CID 11306812
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-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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-(cyclohexylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[2-[[4-(cyclohexylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid (CID 25176899) is 2-[[4-[2-[[4-(cyclohexylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[2-[[4-(cyclohexylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[2-[[4-(cyclohexylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(NC3CCCCC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[[4-(cyclohexylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?
The InChIKey is JULDPDVBPUKYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O3/c1-3-21(26(37)38)19-20-9-15-25(16-10-20)39-18-17-36(2)29-34-27(31-23-7-5-4-6-8-23)33-28(35-29)32-24-13-11-22(30)12-14-24/h9-16,21,23H,3-8,17-19H2,1-2H3,(H,37,38)(H2,31,32,33,34,35).
What are the key properties of 2-[[4-[2-[[4-(cyclohexylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?
2-[[4-[2-[[4-(cyclohexylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 536.65 g/mol, XLogP of 5.67, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[4-(cyclohexylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 25176899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).