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

C27H33FN6O3 — CID 25176832

IUPAC2-[[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)cc1)C(=O)O
InChIInChI=1S/C27H33FN6O3/c1-3-20(24(35)36)18-19-6-12-23(13-7-19)37-17-16-33(2)26-30-25(29-22-10-8-21(28)9-11-22)31-27(32-26)34-14-4-5-15-34/h6-13,20H,3-5,14-18H2,1-2H3,(H,35,36)(H,29,30,31,32)
InChIKeyAZNWQQNBHPYNDC-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.52
Rot. Bonds12

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

2-[[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid (PubChem CID 25176832) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
PubChem CID25176832
Molecular FormulaC27H33FN6O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC Name2-[[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)cc1)C(=O)O
InChIInChI=1S/C27H33FN6O3/c1-3-20(24(35)36)18-19-6-12-23(13-7-19)37-17-16-33(2)26-30-25(29-22-10-8-21(28)9-11-22)31-27(32-26)34-14-4-5-15-34/h6-13,20H,3-5,14-18H2,1-2H3,(H,35,36)(H,29,30,31,32)
InChIKeyAZNWQQNBHPYNDC-UHFFFAOYSA-N
XLogP4.52
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-({4-[(2-Methoxyphenyl)amino]-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-yl}amino)-3-phenylpropan-2-ol
CID 23648011
2-({4-[(2-Methoxy-5-phenylphenyl)amino]-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-yl}amino)ethan-1-ol
CID 23648033
Methyl 4-{[4-[(4-fluorophenyl)amino]-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]oxy}benzoate
CID 1259830
2-[(4-{[2-(Benzyloxy)phenyl]amino}-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-yl)amino]ethan-1-ol
CID 23648027
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
2-[[4-[(1-Ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-phenylethanol
CID 11248649
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-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-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid (CID 25176832) is 2-[[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?
The InChIKey is AZNWQQNBHPYNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-3-20(24(35)36)18-19-6-12-23(13-7-19)37-17-16-33(2)26-30-25(29-22-10-8-21(28)9-11-22)31-27(32-26)34-14-4-5-15-34/h6-13,20H,3-5,14-18H2,1-2H3,(H,35,36)(H,29,30,31,32).
What are the key properties of 2-[[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?
2-[[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 508.60 g/mol, XLogP of 4.52, 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-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 25176832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).