2-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

C24H35FN8O — CID 21057819

IUPAC2-N-(1-azabicyclo[2.2.2]octan-3-yl)-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(NC2CN3CCC2CC3)n1
InChIInChI=1S/C24H35FN8O/c1-3-33-10-4-5-18(33)14-26-22-29-23(27-17-6-7-21(34-2)19(25)13-17)31-24(30-22)28-20-15-32-11-8-16(20)9-12-32/h6-7,13,16,18,20H,3-5,8-12,14-15H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyJQZCSUNDZNMWTN-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.17
Rot. Bonds9

About 2-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

2-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 21057819) has the molecular formula C24H35FN8O and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-N-(1-azabicyclo[2.2.2]octan-3-yl)-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-(1-azabicyclo[2.2.2]octan-3-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID21057819
Molecular FormulaC24H35FN8O
Molecular Weight470.60 g/mol
Exact Mass470.29
IUPAC Name2-N-(1-azabicyclo[2.2.2]octan-3-yl)-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(NC2CN3CCC2CC3)n1
InChIInChI=1S/C24H35FN8O/c1-3-33-10-4-5-18(33)14-26-22-29-23(27-17-6-7-21(34-2)19(25)13-17)31-24(30-22)28-20-15-32-11-8-16(20)9-12-32/h6-7,13,16,18,20H,3-5,8-12,14-15H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyJQZCSUNDZNMWTN-UHFFFAOYSA-N
XLogP3.17
TPSA90.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-N-(1-azabicyclo[2.2.2]octan-3-yl)-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-(1-azabicyclo[2.2.2]octan-3-yl)-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-(1-azabicyclo[2.2.2]octan-3-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 21057819) is 2-N-(1-azabicyclo[2.2.2]octan-3-yl)-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-(1-azabicyclo[2.2.2]octan-3-yl)-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-(1-azabicyclo[2.2.2]octan-3-yl)-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(NC2CN3CCC2CC3)n1.
What is the InChIKey of 2-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is JQZCSUNDZNMWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN8O/c1-3-33-10-4-5-18(33)14-26-22-29-23(27-17-6-7-21(34-2)19(25)13-17)31-24(30-22)28-20-15-32-11-8-16(20)9-12-32/h6-7,13,16,18,20H,3-5,8-12,14-15H2,1-2H3,(H3,26,27,28,29,30,31).
What are the key properties of 2-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
2-N-(1-azabicyclo[2.2.2]octan-3-yl)-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 470.60 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-azabicyclo[2.2.2]octan-3-yl)-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 21057819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).