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

C27H25ClFN7O2 — CID 58877230

IUPAC3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol
SMILESCc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ncc1Nc1ccc(-c2cccc(O)c2)c(Cl)c1
InChIInChI=1S/C27H25ClFN7O2/c1-17-11-20(14-32-35-27-31-15-24(29)26(34-27)36-7-9-38-10-8-36)30-16-25(17)33-19-5-6-22(23(28)13-19)18-3-2-4-21(37)12-18/h2-6,11-16,33,37H,7-10H2,1H3,(H,31,34,35)/b32-14+
InChIKeyFDAHSQGIXOGSPA-HIWRWHBISA-N
MW534.00 g/mol
LogP5.37
Rot. Bonds7

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

3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol (PubChem CID 58877230) has the molecular formula C27H25ClFN7O2 and a molecular weight of 534.00 g/mol. Its IUPAC name is 3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

Compound Name3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol
PubChem CID58877230
Molecular FormulaC27H25ClFN7O2
Molecular Weight534.00 g/mol
Exact Mass533.17
IUPAC Name3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol
SMILESCc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ncc1Nc1ccc(-c2cccc(O)c2)c(Cl)c1
InChIInChI=1S/C27H25ClFN7O2/c1-17-11-20(14-32-35-27-31-15-24(29)26(34-27)36-7-9-38-10-8-36)30-16-25(17)33-19-5-6-22(23(28)13-19)18-3-2-4-21(37)12-18/h2-6,11-16,33,37H,7-10H2,1H3,(H,31,34,35)/b32-14+
InChIKeyFDAHSQGIXOGSPA-HIWRWHBISA-N
XLogP5.37
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.00
LogP ≤ 55.37
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 3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol?
The IUPAC name of 3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol (CID 58877230) is 3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol.
What is the SMILES notation for 3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol?
The canonical SMILES for 3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol is Cc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ncc1Nc1ccc(-c2cccc(O)c2)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol?
The InChIKey is FDAHSQGIXOGSPA-HIWRWHBISA-N. The full InChI is InChI=1S/C27H25ClFN7O2/c1-17-11-20(14-32-35-27-31-15-24(29)26(34-27)36-7-9-38-10-8-36)30-16-25(17)33-19-5-6-22(23(28)13-19)18-3-2-4-21(37)12-18/h2-6,11-16,33,37H,7-10H2,1H3,(H,31,34,35)/b32-14+.
What are the key properties of 3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol?
3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 534.00 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 58877230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).