4-N-[2-(dimethylamino)ethyl]-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,4,6-triamine

C21H26FN7 — CID 56600393

IUPAC4-N-[2-(dimethylamino)ethyl]-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,4,6-triamine
SMILESC[C@H](Nc1cc(NCCN(C)C)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H26FN7/c1-15(16-4-6-17(22)7-5-16)26-19-12-18(24-10-11-29(2)3)13-20(27-19)28-21-14-23-8-9-25-21/h4-9,12-15H,10-11H2,1-3H3,(H3,24,25,26,27,28)/t15-/m0/s1
InChIKeyLTNAFRYTAPYTNN-HNNXBMFYSA-N
MW395.49 g/mol
LogP3.90
Rot. Bonds9

About 4-N-[2-(dimethylamino)ethyl]-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,4,6-triamine

4-N-[2-(dimethylamino)ethyl]-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,4,6-triamine (PubChem CID 56600393) has the molecular formula C21H26FN7 and a molecular weight of 395.49 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,4,6-triamine
PubChem CID56600393
Molecular FormulaC21H26FN7
Molecular Weight395.49 g/mol
Exact Mass395.22
IUPAC Name4-N-[2-(dimethylamino)ethyl]-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,4,6-triamine
SMILESC[C@H](Nc1cc(NCCN(C)C)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H26FN7/c1-15(16-4-6-17(22)7-5-16)26-19-12-18(24-10-11-29(2)3)13-20(27-19)28-21-14-23-8-9-25-21/h4-9,12-15H,10-11H2,1-3H3,(H3,24,25,26,27,28)/t15-/m0/s1
InChIKeyLTNAFRYTAPYTNN-HNNXBMFYSA-N
XLogP3.90
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,4,6-triamine?
The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,4,6-triamine (CID 56600393) is 4-N-[2-(dimethylamino)ethyl]-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,4,6-triamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,4,6-triamine?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,4,6-triamine is C[C@H](Nc1cc(NCCN(C)C)cc(Nc2cnccn2)n1)c1ccc(F)cc1.
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,4,6-triamine?
The InChIKey is LTNAFRYTAPYTNN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26FN7/c1-15(16-4-6-17(22)7-5-16)26-19-12-18(24-10-11-29(2)3)13-20(27-19)28-21-14-23-8-9-25-21/h4-9,12-15H,10-11H2,1-3H3,(H3,24,25,26,27,28)/t15-/m0/s1.
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,4,6-triamine?
4-N-[2-(dimethylamino)ethyl]-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,4,6-triamine has a molecular weight of 395.49 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)ethyl]-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,4,6-triamine is sourced from PubChem (CID 56600393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).