2-N-cycloheptyl-2-N-ethyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

C26H40FN7O — CID 11167656

IUPAC2-N-cycloheptyl-2-N-ethyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(N(CC)C2CCCCCC2)n1
InChIInChI=1S/C26H40FN7O/c1-4-33-16-10-13-21(33)18-28-24-30-25(29-19-14-15-23(35-3)22(27)17-19)32-26(31-24)34(5-2)20-11-8-6-7-9-12-20/h14-15,17,20-21H,4-13,16,18H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyLYSAJFLZXIXMDP-UHFFFAOYSA-N
MW485.65 g/mol
LogP5.21
Rot. Bonds10

About 2-N-cycloheptyl-2-N-ethyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

2-N-cycloheptyl-2-N-ethyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 11167656) has the molecular formula C26H40FN7O and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-N-cycloheptyl-2-N-ethyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-cycloheptyl-2-N-ethyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID11167656
Molecular FormulaC26H40FN7O
Molecular Weight485.65 g/mol
Exact Mass485.33
IUPAC Name2-N-cycloheptyl-2-N-ethyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(N(CC)C2CCCCCC2)n1
InChIInChI=1S/C26H40FN7O/c1-4-33-16-10-13-21(33)18-28-24-30-25(29-19-14-15-23(35-3)22(27)17-19)32-26(31-24)34(5-2)20-11-8-6-7-9-12-20/h14-15,17,20-21H,4-13,16,18H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyLYSAJFLZXIXMDP-UHFFFAOYSA-N
XLogP5.21
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-cycloheptyl-2-N-ethyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-cycloheptyl-2-N-ethyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-cycloheptyl-2-N-ethyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 11167656) is 2-N-cycloheptyl-2-N-ethyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-cycloheptyl-2-N-ethyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-cycloheptyl-2-N-ethyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(N(CC)C2CCCCCC2)n1.
What is the InChIKey of 2-N-cycloheptyl-2-N-ethyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is LYSAJFLZXIXMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40FN7O/c1-4-33-16-10-13-21(33)18-28-24-30-25(29-19-14-15-23(35-3)22(27)17-19)32-26(31-24)34(5-2)20-11-8-6-7-9-12-20/h14-15,17,20-21H,4-13,16,18H2,1-3H3,(H2,28,29,30,31,32).
What are the key properties of 2-N-cycloheptyl-2-N-ethyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
2-N-cycloheptyl-2-N-ethyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 485.65 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cycloheptyl-2-N-ethyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 11167656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).