N-ethyl-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide

C23H25FN8O2 — CID 58876719

IUPACN-ethyl-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide
SMILESCCNC(=O)c1ccc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc1
InChIInChI=1S/C23H25FN8O2/c1-2-25-22(33)16-3-5-17(6-4-16)29-19-8-7-18(26-13-19)14-28-31-23-27-15-20(24)21(30-23)32-9-11-34-12-10-32/h3-8,13-15,29H,2,9-12H2,1H3,(H,25,33)(H,27,30,31)/b28-14+
InChIKeyVIGOMVWAOOKPSC-CCVNUDIWSA-N
MW464.51 g/mol
LogP2.79
Rot. Bonds8

About N-ethyl-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide

N-ethyl-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide (PubChem CID 58876719) has the molecular formula C23H25FN8O2 and a molecular weight of 464.51 g/mol. Its IUPAC name is N-ethyl-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide
PubChem CID58876719
Molecular FormulaC23H25FN8O2
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC NameN-ethyl-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide
SMILESCCNC(=O)c1ccc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc1
InChIInChI=1S/C23H25FN8O2/c1-2-25-22(33)16-3-5-17(6-4-16)29-19-8-7-18(26-13-19)14-28-31-23-27-15-20(24)21(30-23)32-9-11-34-12-10-32/h3-8,13-15,29H,2,9-12H2,1H3,(H,25,33)(H,27,30,31)/b28-14+
InChIKeyVIGOMVWAOOKPSC-CCVNUDIWSA-N
XLogP2.79
TPSA116.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide?
The IUPAC name of N-ethyl-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide (CID 58876719) is N-ethyl-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide.
What is the SMILES notation for N-ethyl-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide?
The canonical SMILES for N-ethyl-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide is CCNC(=O)c1ccc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc1.
What is the InChIKey of N-ethyl-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide?
The InChIKey is VIGOMVWAOOKPSC-CCVNUDIWSA-N. The full InChI is InChI=1S/C23H25FN8O2/c1-2-25-22(33)16-3-5-17(6-4-16)29-19-8-7-18(26-13-19)14-28-31-23-27-15-20(24)21(30-23)32-9-11-34-12-10-32/h3-8,13-15,29H,2,9-12H2,1H3,(H,25,33)(H,27,30,31)/b28-14+.
What are the key properties of N-ethyl-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide?
N-ethyl-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide has a molecular weight of 464.51 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]benzamide is sourced from PubChem (CID 58876719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).