2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate

C22H24FN5O2 — CID 90353089

IUPAC2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(Nc2ccnc(-c3cccnc3)n2)cc1F
InChIInChI=1S/C22H24FN5O2/c1-3-28(4-2)12-13-30-22(29)18-8-7-17(14-19(18)23)26-20-9-11-25-21(27-20)16-6-5-10-24-15-16/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,25,26,27)
InChIKeyNBHLRERHNGXSPD-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.92
Rot. Bonds9

About 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate

2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate (PubChem CID 90353089) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate
PubChem CID90353089
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(Nc2ccnc(-c3cccnc3)n2)cc1F
InChIInChI=1S/C22H24FN5O2/c1-3-28(4-2)12-13-30-22(29)18-8-7-17(14-19(18)23)26-20-9-11-25-21(27-20)16-6-5-10-24-15-16/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,25,26,27)
InChIKeyNBHLRERHNGXSPD-UHFFFAOYSA-N
XLogP3.92
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate (CID 90353089) is 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate is CCN(CC)CCOC(=O)c1ccc(Nc2ccnc(-c3cccnc3)n2)cc1F.
What is the InChIKey of 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate?
The InChIKey is NBHLRERHNGXSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-3-28(4-2)12-13-30-22(29)18-8-7-17(14-19(18)23)26-20-9-11-25-21(27-20)16-6-5-10-24-15-16/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,25,26,27).
What are the key properties of 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate?
2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate has a molecular weight of 409.47 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 90353089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).