2-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]propanoic acid

C23H23ClFN7O3 — CID 16739485

IUPAC2-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc1Cl
InChIInChI=1S/C23H23ClFN7O3/c1-14(22(33)34)18-5-4-15(10-19(18)24)29-17-3-2-16(26-11-17)12-28-31-23-27-13-20(25)21(30-23)32-6-8-35-9-7-32/h2-5,10-14,29H,6-9H2,1H3,(H,33,34)(H,27,30,31)/b28-12+
InChIKeyQRXOIQTVODHXFP-KVSWJAHQSA-N
MW499.93 g/mol
LogP3.88
Rot. Bonds8

About 2-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]propanoic acid

2-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]propanoic acid (PubChem CID 16739485) has the molecular formula C23H23ClFN7O3 and a molecular weight of 499.93 g/mol. Its IUPAC name is 2-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]propanoic acid
PubChem CID16739485
Molecular FormulaC23H23ClFN7O3
Molecular Weight499.93 g/mol
Exact Mass499.15
IUPAC Name2-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc1Cl
InChIInChI=1S/C23H23ClFN7O3/c1-14(22(33)34)18-5-4-15(10-19(18)24)29-17-3-2-16(26-11-17)12-28-31-23-27-13-20(25)21(30-23)32-6-8-35-9-7-32/h2-5,10-14,29H,6-9H2,1H3,(H,33,34)(H,27,30,31)/b28-12+
InChIKeyQRXOIQTVODHXFP-KVSWJAHQSA-N
XLogP3.88
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 53.88
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 2-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]propanoic acid (CID 16739485) is 2-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]propanoic acid is CC(C(=O)O)c1ccc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]propanoic acid?
The InChIKey is QRXOIQTVODHXFP-KVSWJAHQSA-N. The full InChI is InChI=1S/C23H23ClFN7O3/c1-14(22(33)34)18-5-4-15(10-19(18)24)29-17-3-2-16(26-11-17)12-28-31-23-27-13-20(25)21(30-23)32-6-8-35-9-7-32/h2-5,10-14,29H,6-9H2,1H3,(H,33,34)(H,27,30,31)/b28-12+.
What are the key properties of 2-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]propanoic acid?
2-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]propanoic acid has a molecular weight of 499.93 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 16739485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).