[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3-pentylphthalazine-1-carboxylate

C24H24FN7O3 — CID 46641704

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)c2ccccc2c1=O
InChIInChI=1S/C24H24FN7O3/c1-2-3-6-13-32-21(33)18-8-5-4-7-17(18)20(31-32)22(34)35-14-19-28-23(26)30-24(29-19)27-16-11-9-15(25)10-12-16/h4-5,7-12H,2-3,6,13-14H2,1H3,(H3,26,27,28,29,30)
InChIKeyNGIKCGUFVDBKNR-UHFFFAOYSA-N
MW477.50 g/mol
LogP3.59
Rot. Bonds9

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3-pentylphthalazine-1-carboxylate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3-pentylphthalazine-1-carboxylate (PubChem CID 46641704) has the molecular formula C24H24FN7O3 and a molecular weight of 477.50 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3-pentylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3-pentylphthalazine-1-carboxylate
PubChem CID46641704
Molecular FormulaC24H24FN7O3
Molecular Weight477.50 g/mol
Exact Mass477.19
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)c2ccccc2c1=O
InChIInChI=1S/C24H24FN7O3/c1-2-3-6-13-32-21(33)18-8-5-4-7-17(18)20(31-32)22(34)35-14-19-28-23(26)30-24(29-19)27-16-11-9-15(25)10-12-16/h4-5,7-12H,2-3,6,13-14H2,1H3,(H3,26,27,28,29,30)
InChIKeyNGIKCGUFVDBKNR-UHFFFAOYSA-N
XLogP3.59
TPSA137.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 42982120
(2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55443591
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,4-dimethylquinoline-3-carboxylate
CID 46642179
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate
CID 40763101
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 39603103
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
(2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167990
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420062
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2423444
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate
CID 27012987

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3-pentylphthalazine-1-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3-pentylphthalazine-1-carboxylate (CID 46641704) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3-pentylphthalazine-1-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3-pentylphthalazine-1-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3-pentylphthalazine-1-carboxylate is CCCCCn1nc(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)c2ccccc2c1=O.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3-pentylphthalazine-1-carboxylate?
The InChIKey is NGIKCGUFVDBKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O3/c1-2-3-6-13-32-21(33)18-8-5-4-7-17(18)20(31-32)22(34)35-14-19-28-23(26)30-24(29-19)27-16-11-9-15(25)10-12-16/h4-5,7-12H,2-3,6,13-14H2,1H3,(H3,26,27,28,29,30).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3-pentylphthalazine-1-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3-pentylphthalazine-1-carboxylate has a molecular weight of 477.50 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3-pentylphthalazine-1-carboxylate is sourced from PubChem (CID 46641704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).