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

C25H39FN7O+ — CID 91802673

IUPAC[4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(1-ethylpyrrolidin-2-yl)methyl]-(3-fluoro-4-methoxyphenyl)-methylazanium
SMILESCCN1CCCC1C[N+](C)(c1ccc(OC)c(F)c1)c1nc(N)nc(NC2CCCCCC2)n1
InChIInChI=1S/C25H39FN7O/c1-4-32-15-9-12-19(32)17-33(2,20-13-14-22(34-3)21(26)16-20)25-30-23(27)29-24(31-25)28-18-10-7-5-6-8-11-18/h13-14,16,18-19H,4-12,15,17H2,1-3H3,(H3,27,28,29,30,31)/q+1
InChIKeyYIAMYMYGYSLMQF-UHFFFAOYSA-N
MW472.63 g/mol
LogP4.49
Rot. Bonds8

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

[4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(1-ethylpyrrolidin-2-yl)methyl]-(3-fluoro-4-methoxyphenyl)-methylazanium (PubChem CID 91802673) 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]-[(1-ethylpyrrolidin-2-yl)methyl]-(3-fluoro-4-methoxyphenyl)-methylazanium.

Molecular Properties

Compound Name[4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(1-ethylpyrrolidin-2-yl)methyl]-(3-fluoro-4-methoxyphenyl)-methylazanium
PubChem CID91802673
Molecular FormulaC25H39FN7O+
Molecular Weight472.63 g/mol
Exact Mass472.32
IUPAC Name[4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(1-ethylpyrrolidin-2-yl)methyl]-(3-fluoro-4-methoxyphenyl)-methylazanium
SMILESCCN1CCCC1C[N+](C)(c1ccc(OC)c(F)c1)c1nc(N)nc(NC2CCCCCC2)n1
InChIInChI=1S/C25H39FN7O/c1-4-32-15-9-12-19(32)17-33(2,20-13-14-22(34-3)21(26)16-20)25-30-23(27)29-24(31-25)28-18-10-7-5-6-8-11-18/h13-14,16,18-19H,4-12,15,17H2,1-3H3,(H3,27,28,29,30,31)/q+1
InChIKeyYIAMYMYGYSLMQF-UHFFFAOYSA-N
XLogP4.49
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methyl-(1-methylpiperidin-4-yl)azanium
CID 91436282
butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 69207171
4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[(3-iodo-4-methoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 11342231
2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine
CID 71126090
4-N-[(4-aminocyclohexyl)methyl]-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 91380342
2-N-cycloheptyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(3-iodo-4-methoxyphenoxy)-1,3,5-triazine-2,4-diamine
CID 11455838
6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 10296205
6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxepan-2-yl)-1,3,5-triazine-2,4,6-triamine
CID 21057818
2-N-cycloheptyl-6-[(1-ethylpyrrolidin-2-yl)methoxy]-4-N-[3-(iodomethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4-diamine
CID 89388799
4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide
CID 11431395
6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(2-methylidenecyclohexyl)-1,3,5-triazine-2,4,6-triamine
CID 89334642
2-N-cyclohept-2-en-1-yl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 11190283

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(1-ethylpyrrolidin-2-yl)methyl]-(3-fluoro-4-methoxyphenyl)-methylazanium?
The IUPAC name of [4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(1-ethylpyrrolidin-2-yl)methyl]-(3-fluoro-4-methoxyphenyl)-methylazanium (CID 91802673) is [4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(1-ethylpyrrolidin-2-yl)methyl]-(3-fluoro-4-methoxyphenyl)-methylazanium.
What is the SMILES notation for [4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(1-ethylpyrrolidin-2-yl)methyl]-(3-fluoro-4-methoxyphenyl)-methylazanium?
The canonical SMILES for [4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(1-ethylpyrrolidin-2-yl)methyl]-(3-fluoro-4-methoxyphenyl)-methylazanium is CCN1CCCC1C[N+](C)(c1ccc(OC)c(F)c1)c1nc(N)nc(NC2CCCCCC2)n1.
What is the InChIKey of [4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(1-ethylpyrrolidin-2-yl)methyl]-(3-fluoro-4-methoxyphenyl)-methylazanium?
The InChIKey is YIAMYMYGYSLMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39FN7O/c1-4-32-15-9-12-19(32)17-33(2,20-13-14-22(34-3)21(26)16-20)25-30-23(27)29-24(31-25)28-18-10-7-5-6-8-11-18/h13-14,16,18-19H,4-12,15,17H2,1-3H3,(H3,27,28,29,30,31)/q+1.
What are the key properties of [4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(1-ethylpyrrolidin-2-yl)methyl]-(3-fluoro-4-methoxyphenyl)-methylazanium?
[4-amino-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-[(1-ethylpyrrolidin-2-yl)methyl]-(3-fluoro-4-methoxyphenyl)-methylazanium has a molecular weight of 472.63 g/mol, XLogP of 4.49, 8 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]-[(1-ethylpyrrolidin-2-yl)methyl]-(3-fluoro-4-methoxyphenyl)-methylazanium is sourced from PubChem (CID 91802673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).