2-[[4-[2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid

C29H36F3N7O3 — CID 25177808

IUPAC2-[[4-[2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCN(C)CC3)n2)cc1)C(=O)O
InChIInChI=1S/C29H36F3N7O3/c1-4-21(25(40)41)19-20-5-11-24(12-6-20)42-18-17-38(3)27-34-26(33-23-9-7-22(8-10-23)29(30,31)32)35-28(36-27)39-15-13-37(2)14-16-39/h5-12,21H,4,13-19H2,1-3H3,(H,40,41)(H,33,34,35,36)
InChIKeyDIYOQZHGYDLTBN-UHFFFAOYSA-N
MW587.65 g/mol
LogP4.55
Rot. Bonds12

About 2-[[4-[2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid

2-[[4-[2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid (PubChem CID 25177808) has the molecular formula C29H36F3N7O3 and a molecular weight of 587.65 g/mol. Its IUPAC name is 2-[[4-[2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid
PubChem CID25177808
Molecular FormulaC29H36F3N7O3
Molecular Weight587.65 g/mol
Exact Mass587.28
IUPAC Name2-[[4-[2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCN(C)CC3)n2)cc1)C(=O)O
InChIInChI=1S/C29H36F3N7O3/c1-4-21(25(40)41)19-20-5-11-24(12-6-20)42-18-17-38(3)27-34-26(33-23-9-7-22(8-10-23)29(30,31)32)35-28(36-27)39-15-13-37(2)14-16-39/h5-12,21H,4,13-19H2,1-3H3,(H,40,41)(H,33,34,35,36)
InChIKeyDIYOQZHGYDLTBN-UHFFFAOYSA-N
XLogP4.55
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid (CID 25177808) is 2-[[4-[2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCN(C)CC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid?
The InChIKey is DIYOQZHGYDLTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O3/c1-4-21(25(40)41)19-20-5-11-24(12-6-20)42-18-17-38(3)27-34-26(33-23-9-7-22(8-10-23)29(30,31)32)35-28(36-27)39-15-13-37(2)14-16-39/h5-12,21H,4,13-19H2,1-3H3,(H,40,41)(H,33,34,35,36).
What are the key properties of 2-[[4-[2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid?
2-[[4-[2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 587.65 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 25177808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).