[4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-methylamino]-1-methylpiperidin-1-ium-1-yl]methyl hydrogen phosphate

C25H39FN7O5P — CID 172857037

IUPAC[4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-methylamino]-1-methylpiperidin-1-ium-1-yl]methyl hydrogen phosphate
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CC[N+](C)(COP(=O)([O-])O)CC3)n2)cc1F
InChIInChI=1S/C25H39FN7O5P/c1-32(20-12-14-33(2,15-13-20)17-38-39(34,35)36)25-30-23(27-18-8-6-4-5-7-9-18)29-24(31-25)28-19-10-11-22(37-3)21(26)16-19/h10-11,16,18,20H,4-9,12-15,17H2,1-3H3,(H3-,27,28,29,30,31,34,35,36)
InChIKeyYVPDBDTWWMDXEH-UHFFFAOYSA-N
MW567.60 g/mol
LogP3.38
Rot. Bonds10

About [4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-methylamino]-1-methylpiperidin-1-ium-1-yl]methyl hydrogen phosphate

[4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-methylamino]-1-methylpiperidin-1-ium-1-yl]methyl hydrogen phosphate (PubChem CID 172857037) has the molecular formula C25H39FN7O5P and a molecular weight of 567.60 g/mol. Its IUPAC name is [4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-methylamino]-1-methylpiperidin-1-ium-1-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-methylamino]-1-methylpiperidin-1-ium-1-yl]methyl hydrogen phosphate
PubChem CID172857037
Molecular FormulaC25H39FN7O5P
Molecular Weight567.60 g/mol
Exact Mass567.27
IUPAC Name[4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-methylamino]-1-methylpiperidin-1-ium-1-yl]methyl hydrogen phosphate
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CC[N+](C)(COP(=O)([O-])O)CC3)n2)cc1F
InChIInChI=1S/C25H39FN7O5P/c1-32(20-12-14-33(2,15-13-20)17-38-39(34,35)36)25-30-23(27-18-8-6-4-5-7-9-18)29-24(31-25)28-19-10-11-22(37-3)21(26)16-19/h10-11,16,18,20H,4-9,12-15,17H2,1-3H3,(H3-,27,28,29,30,31,34,35,36)
InChIKeyYVPDBDTWWMDXEH-UHFFFAOYSA-N
XLogP3.38
TPSA144.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.60
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-methylamino]-1-methylpiperidin-1-ium-1-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

4-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine;methane
CID 159088516
4-N-cycloheptyl-6-N-(3-fluoro-4-propoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
CID 10435485
2-N-cycloheptyl-6-N-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine iodide
CID 69485022
4-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-methylamino]cyclohexan-1-ol
CID 10096488
4-N-cycloheptyl-6-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
CID 10075095
4-N-cycloheptyl-6-N-(4-methoxy-3-nitrophenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
CID 10413054
2-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-methoxyphenyl)-4-N-cycloheptyl-2-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 10322649
4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide
CID 11431395
6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 10296205
2-N-cyclohexyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 11168658
2-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-4-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 69486066
[4-[[4-(cycloheptylamino)-6-[methyl-(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-2-ethylphenyl] hypochlorite
CID 142961219

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-methylamino]-1-methylpiperidin-1-ium-1-yl]methyl hydrogen phosphate?
The IUPAC name of [4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-methylamino]-1-methylpiperidin-1-ium-1-yl]methyl hydrogen phosphate (CID 172857037) is [4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-methylamino]-1-methylpiperidin-1-ium-1-yl]methyl hydrogen phosphate.
What is the SMILES notation for [4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-methylamino]-1-methylpiperidin-1-ium-1-yl]methyl hydrogen phosphate?
The canonical SMILES for [4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-methylamino]-1-methylpiperidin-1-ium-1-yl]methyl hydrogen phosphate is COc1ccc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CC[N+](C)(COP(=O)([O-])O)CC3)n2)cc1F.
What is the InChIKey of [4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-methylamino]-1-methylpiperidin-1-ium-1-yl]methyl hydrogen phosphate?
The InChIKey is YVPDBDTWWMDXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39FN7O5P/c1-32(20-12-14-33(2,15-13-20)17-38-39(34,35)36)25-30-23(27-18-8-6-4-5-7-9-18)29-24(31-25)28-19-10-11-22(37-3)21(26)16-19/h10-11,16,18,20H,4-9,12-15,17H2,1-3H3,(H3-,27,28,29,30,31,34,35,36).
What are the key properties of [4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-methylamino]-1-methylpiperidin-1-ium-1-yl]methyl hydrogen phosphate?
[4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-methylamino]-1-methylpiperidin-1-ium-1-yl]methyl hydrogen phosphate has a molecular weight of 567.60 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]-methylamino]-1-methylpiperidin-1-ium-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 172857037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).