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

C27H25ClFN7O2 — CID 58877358

IUPAC3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol
SMILESCc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(Cl)cc(-c2cccc(O)c2)c1
InChIInChI=1S/C27H25ClFN7O2/c1-17-25(33-22-12-19(11-20(28)14-22)18-3-2-4-23(37)13-18)6-5-21(32-17)15-31-35-27-30-16-24(29)26(34-27)36-7-9-38-10-8-36/h2-6,11-16,33,37H,7-10H2,1H3,(H,30,34,35)/b31-15+
InChIKeyVANROLDVESRYID-IBBHUPRXSA-N
MW534.00 g/mol
LogP5.37
Rot. Bonds7

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

3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol (PubChem CID 58877358) has the molecular formula C27H25ClFN7O2 and a molecular weight of 534.00 g/mol. Its IUPAC name is 3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

Compound Name3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol
PubChem CID58877358
Molecular FormulaC27H25ClFN7O2
Molecular Weight534.00 g/mol
Exact Mass533.17
IUPAC Name3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol
SMILESCc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(Cl)cc(-c2cccc(O)c2)c1
InChIInChI=1S/C27H25ClFN7O2/c1-17-25(33-22-12-19(11-20(28)14-22)18-3-2-4-23(37)13-18)6-5-21(32-17)15-31-35-27-30-16-24(29)26(34-27)36-7-9-38-10-8-36/h2-6,11-16,33,37H,7-10H2,1H3,(H,30,34,35)/b31-15+
InChIKeyVANROLDVESRYID-IBBHUPRXSA-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-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol?
The IUPAC name of 3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol (CID 58877358) is 3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol.
What is the SMILES notation for 3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol?
The canonical SMILES for 3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol is Cc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(Cl)cc(-c2cccc(O)c2)c1.
What is the InChIKey of 3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol?
The InChIKey is VANROLDVESRYID-IBBHUPRXSA-N. The full InChI is InChI=1S/C27H25ClFN7O2/c1-17-25(33-22-12-19(11-20(28)14-22)18-3-2-4-23(37)13-18)6-5-21(32-17)15-31-35-27-30-16-24(29)26(34-27)36-7-9-38-10-8-36/h2-6,11-16,33,37H,7-10H2,1H3,(H,30,34,35)/b31-15+.
What are the key properties of 3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol?
3-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-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-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 58877358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).