2-[[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]ethyl-trimethylazanium

C27H29F2N8O+ — CID 67600770

IUPAC2-[[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNC(=O)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3cccc(F)c3)n2)cc1F
InChIInChI=1S/C27H28F2N8O/c1-37(2,3)15-14-30-24(38)22-13-12-21(17-23(22)29)33-27-35-25(31-19-9-5-4-6-10-19)34-26(36-27)32-20-11-7-8-18(28)16-20/h4-13,16-17H,14-15H2,1-3H3,(H3-,30,31,32,33,34,35,36,38)/p+1
InChIKeyJARNNCREMNIOJL-UHFFFAOYSA-O
MW519.58 g/mol
LogP4.82
Rot. Bonds10

About 2-[[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]ethyl-trimethylazanium

2-[[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]ethyl-trimethylazanium (PubChem CID 67600770) has the molecular formula C27H29F2N8O+ and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]ethyl-trimethylazanium
PubChem CID67600770
Molecular FormulaC27H29F2N8O+
Molecular Weight519.58 g/mol
Exact Mass519.24
IUPAC Name2-[[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNC(=O)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3cccc(F)c3)n2)cc1F
InChIInChI=1S/C27H28F2N8O/c1-37(2,3)15-14-30-24(38)22-13-12-21(17-23(22)29)33-27-35-25(31-19-9-5-4-6-10-19)34-26(36-27)32-20-11-7-8-18(28)16-20/h4-13,16-17H,14-15H2,1-3H3,(H3-,30,31,32,33,34,35,36,38)/p+1
InChIKeyJARNNCREMNIOJL-UHFFFAOYSA-O
XLogP4.82
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]ethyl-trimethylazanium with MolForge

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Related Compounds

N-butyl-4-(3-fluoroanilino)naphthalene-1-carboxamide
CID 57410634
4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 114002149
2,4-difluoro-N-(2-phenoxyethyl)benzamide
CID 26676947
2-N-(3-fluorophenyl)-6-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112926861
2-[2-(3-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]oxyacetic acid
CID 95925622
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-fluorobenzamide
CID 121032203
6-(3-fluoroanilino)-N-(2-methoxyethyl)pyridazine-3-carboxamide
CID 109114048
2,4-difluoro-N-[4-oxo-4-[4-(phenylcarbamoylamino)anilino]butyl]benzamide
CID 30779997
3-fluoro-N-phenylaniline
CID 2774466
N-[4-(3-fluoroanilino)phenyl]benzamide
CID 112988934
2-(3-fluoroanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide
CID 109300300
2-(4-fluoroanilino)-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336871

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]ethyl-trimethylazanium?
The IUPAC name of 2-[[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]ethyl-trimethylazanium (CID 67600770) is 2-[[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]ethyl-trimethylazanium is C[N+](C)(C)CCNC(=O)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3cccc(F)c3)n2)cc1F.
What is the InChIKey of 2-[[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]ethyl-trimethylazanium?
The InChIKey is JARNNCREMNIOJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28F2N8O/c1-37(2,3)15-14-30-24(38)22-13-12-21(17-23(22)29)33-27-35-25(31-19-9-5-4-6-10-19)34-26(36-27)32-20-11-7-8-18(28)16-20/h4-13,16-17H,14-15H2,1-3H3,(H3-,30,31,32,33,34,35,36,38)/p+1.
What are the key properties of 2-[[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]ethyl-trimethylazanium?
2-[[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]ethyl-trimethylazanium has a molecular weight of 519.58 g/mol, XLogP of 4.82, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 67600770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).