[4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methyl-(1-methylpiperidin-4-yl)azanium

C25H39FN7O+ — CID 91436282

IUPAC[4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methyl-(1-methylpiperidin-4-yl)azanium
SMILESCOc1ccc(C[N+](C)(c2nc(N)nc(NC3CCCCCC3)n2)C2CCN(C)CC2)cc1F
InChIInChI=1S/C25H39FN7O/c1-32-14-12-20(13-15-32)33(2,17-18-10-11-22(34-3)21(26)16-18)25-30-23(27)29-24(31-25)28-19-8-6-4-5-7-9-19/h10-11,16,19-20H,4-9,12-15,17H2,1-3H3,(H3,27,28,29,30,31)/q+1
InChIKeyUYCNBDGKPVTZKR-UHFFFAOYSA-N
MW472.63 g/mol
LogP3.97
Rot. Bonds7

About [4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methyl-(1-methylpiperidin-4-yl)azanium

[4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methyl-(1-methylpiperidin-4-yl)azanium (PubChem CID 91436282) has the molecular formula C25H39FN7O+ and a molecular weight of 472.63 g/mol. Its IUPAC name is [4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methyl-(1-methylpiperidin-4-yl)azanium.

Molecular Properties

Compound Name[4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methyl-(1-methylpiperidin-4-yl)azanium
PubChem CID91436282
Molecular FormulaC25H39FN7O+
Molecular Weight472.63 g/mol
Exact Mass472.32
IUPAC Name[4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methyl-(1-methylpiperidin-4-yl)azanium
SMILESCOc1ccc(C[N+](C)(c2nc(N)nc(NC3CCCCCC3)n2)C2CCN(C)CC2)cc1F
InChIInChI=1S/C25H39FN7O/c1-32-14-12-20(13-15-32)33(2,17-18-10-11-22(34-3)21(26)16-18)25-30-23(27)29-24(31-25)28-19-8-6-4-5-7-9-19/h10-11,16,19-20H,4-9,12-15,17H2,1-3H3,(H3,27,28,29,30,31)/q+1
InChIKeyUYCNBDGKPVTZKR-UHFFFAOYSA-N
XLogP3.97
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(1-ethylpyrrolidin-2-yl)methyl]-(3-fluoro-4-methoxyphenyl)-methylazanium
CID 91802673
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
6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 10296205
N-(3-fluoro-4-methoxyphenyl)-1-methylazepan-4-amine
CID 65070158
6-chloro-4-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 55829581
4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide
CID 11431395
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 47054672
4-N-cycloheptyl-2-N-[3-(3-fluoro-4-methoxyphenyl)propyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 91294118
6-N-cycloheptyl-2-N-(4-ethoxy-3-fluorophenyl)-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
CID 69434859
N-(3-fluoro-4-methoxyphenyl)cycloheptanamine
CID 43380636
6-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-2-N,4-N-dimethyl-2-N-(1-methylpiperidin-3-yl)-1,3,5-triazine-2,4,6-triamine
CID 10027753
4-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxan-3-yl)-1,3,5-triazine-2,4,6-triamine
CID 140507690

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methyl-(1-methylpiperidin-4-yl)azanium?
The IUPAC name of [4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methyl-(1-methylpiperidin-4-yl)azanium (CID 91436282) is [4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methyl-(1-methylpiperidin-4-yl)azanium.
What is the SMILES notation for [4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methyl-(1-methylpiperidin-4-yl)azanium?
The canonical SMILES for [4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methyl-(1-methylpiperidin-4-yl)azanium is COc1ccc(C[N+](C)(c2nc(N)nc(NC3CCCCCC3)n2)C2CCN(C)CC2)cc1F.
What is the InChIKey of [4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methyl-(1-methylpiperidin-4-yl)azanium?
The InChIKey is UYCNBDGKPVTZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39FN7O/c1-32-14-12-20(13-15-32)33(2,17-18-10-11-22(34-3)21(26)16-18)25-30-23(27)29-24(31-25)28-19-8-6-4-5-7-9-19/h10-11,16,19-20H,4-9,12-15,17H2,1-3H3,(H3,27,28,29,30,31)/q+1.
What are the key properties of [4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methyl-(1-methylpiperidin-4-yl)azanium?
[4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methyl-(1-methylpiperidin-4-yl)azanium has a molecular weight of 472.63 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methyl-(1-methylpiperidin-4-yl)azanium is sourced from PubChem (CID 91436282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).