N-[3-(4-ethylpiperazin-1-yl)phenyl]-2-(5-fluoro-2-pyridinyl)pyrimidin-4-amine

C21H23FN6 — CID 166364325

IUPACN-[3-(4-ethylpiperazin-1-yl)phenyl]-2-(5-fluoro-2-pyridinyl)pyrimidin-4-amine
SMILESCCN1CCN(c2cccc(Nc3ccnc(-c4ccc(F)cn4)n3)c2)CC1
InChIInChI=1S/C21H23FN6/c1-2-27-10-12-28(13-11-27)18-5-3-4-17(14-18)25-20-8-9-23-21(26-20)19-7-6-16(22)15-24-19/h3-9,14-15H,2,10-13H2,1H3,(H,23,25,26)
InChIKeyXLIJUKBTBNJRMA-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.56
Rot. Bonds5

About N-[3-(4-ethylpiperazin-1-yl)phenyl]-2-(5-fluoro-2-pyridinyl)pyrimidin-4-amine

N-[3-(4-ethylpiperazin-1-yl)phenyl]-2-(5-fluoro-2-pyridinyl)pyrimidin-4-amine (PubChem CID 166364325) has the molecular formula C21H23FN6 and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)phenyl]-2-(5-fluoro-2-pyridinyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)phenyl]-2-(5-fluoro-2-pyridinyl)pyrimidin-4-amine
PubChem CID166364325
Molecular FormulaC21H23FN6
Molecular Weight378.46 g/mol
Exact Mass378.20
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)phenyl]-2-(5-fluoro-2-pyridinyl)pyrimidin-4-amine
SMILESCCN1CCN(c2cccc(Nc3ccnc(-c4ccc(F)cn4)n3)c2)CC1
InChIInChI=1S/C21H23FN6/c1-2-27-10-12-28(13-11-27)18-5-3-4-17(14-18)25-20-8-9-23-21(26-20)19-7-6-16(22)15-24-19/h3-9,14-15H,2,10-13H2,1H3,(H,23,25,26)
InChIKeyXLIJUKBTBNJRMA-UHFFFAOYSA-N
XLogP3.56
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)phenyl]-2-(5-fluoro-2-pyridinyl)pyrimidin-4-amine?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)phenyl]-2-(5-fluoro-2-pyridinyl)pyrimidin-4-amine (CID 166364325) is N-[3-(4-ethylpiperazin-1-yl)phenyl]-2-(5-fluoro-2-pyridinyl)pyrimidin-4-amine.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)phenyl]-2-(5-fluoro-2-pyridinyl)pyrimidin-4-amine?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)phenyl]-2-(5-fluoro-2-pyridinyl)pyrimidin-4-amine is CCN1CCN(c2cccc(Nc3ccnc(-c4ccc(F)cn4)n3)c2)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)phenyl]-2-(5-fluoro-2-pyridinyl)pyrimidin-4-amine?
The InChIKey is XLIJUKBTBNJRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6/c1-2-27-10-12-28(13-11-27)18-5-3-4-17(14-18)25-20-8-9-23-21(26-20)19-7-6-16(22)15-24-19/h3-9,14-15H,2,10-13H2,1H3,(H,23,25,26).
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)phenyl]-2-(5-fluoro-2-pyridinyl)pyrimidin-4-amine?
N-[3-(4-ethylpiperazin-1-yl)phenyl]-2-(5-fluoro-2-pyridinyl)pyrimidin-4-amine has a molecular weight of 378.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)phenyl]-2-(5-fluoro-2-pyridinyl)pyrimidin-4-amine is sourced from PubChem (CID 166364325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).