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

C24H30FN7O — CID 10114914

IUPAC2-N-benzyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(NCc2ccccc2)nc(Nc2ccc(OC)c(F)c2)n1
InChIInChI=1S/C24H30FN7O/c1-3-32-13-7-10-19(32)16-27-23-29-22(26-15-17-8-5-4-6-9-17)30-24(31-23)28-18-11-12-21(33-2)20(25)14-18/h4-6,8-9,11-12,14,19H,3,7,10,13,15-16H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyANGLWWRPULECPY-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.27
Rot. Bonds10

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

2-N-benzyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 10114914) has the molecular formula C24H30FN7O and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-N-benzyl-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-benzyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID10114914
Molecular FormulaC24H30FN7O
Molecular Weight451.55 g/mol
Exact Mass451.25
IUPAC Name2-N-benzyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(NCc2ccccc2)nc(Nc2ccc(OC)c(F)c2)n1
InChIInChI=1S/C24H30FN7O/c1-3-32-13-7-10-19(32)16-27-23-29-22(26-15-17-8-5-4-6-9-17)30-24(31-23)28-18-11-12-21(33-2)20(25)14-18/h4-6,8-9,11-12,14,19H,3,7,10,13,15-16H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyANGLWWRPULECPY-UHFFFAOYSA-N
XLogP4.27
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-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-benzyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 10114914) is 2-N-benzyl-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-benzyl-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-benzyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(NCc2ccccc2)nc(Nc2ccc(OC)c(F)c2)n1.
What is the InChIKey of 2-N-benzyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ANGLWWRPULECPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O/c1-3-32-13-7-10-19(32)16-27-23-29-22(26-15-17-8-5-4-6-9-17)30-24(31-23)28-18-11-12-21(33-2)20(25)14-18/h4-6,8-9,11-12,14,19H,3,7,10,13,15-16H2,1-2H3,(H3,26,27,28,29,30,31).
What are the key properties of 2-N-benzyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
2-N-benzyl-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 451.55 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-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 10114914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).