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

C27H25ClFN7O2 — CID 58876783

IUPAC3-[4-[[4-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]phenol
SMILESCc1cc(Nc2cnc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)cc2Cl)ccc1-c1cccc(O)c1
InChIInChI=1S/C27H25ClFN7O2/c1-17-11-19(5-6-22(17)18-3-2-4-21(37)12-18)33-25-16-30-20(13-23(25)28)14-32-35-27-31-15-24(29)26(34-27)36-7-9-38-10-8-36/h2-6,11-16,33,37H,7-10H2,1H3,(H,31,34,35)/b32-14+
InChIKeyQEXXQQROVUAWOR-HIWRWHBISA-N
MW534.00 g/mol
LogP5.37
Rot. Bonds7

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

3-[4-[[4-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]phenol (PubChem CID 58876783) has the molecular formula C27H25ClFN7O2 and a molecular weight of 534.00 g/mol. Its IUPAC name is 3-[4-[[4-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]phenol.

Molecular Properties

Compound Name3-[4-[[4-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]phenol
PubChem CID58876783
Molecular FormulaC27H25ClFN7O2
Molecular Weight534.00 g/mol
Exact Mass533.17
IUPAC Name3-[4-[[4-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]phenol
SMILESCc1cc(Nc2cnc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)cc2Cl)ccc1-c1cccc(O)c1
InChIInChI=1S/C27H25ClFN7O2/c1-17-11-19(5-6-22(17)18-3-2-4-21(37)12-18)33-25-16-30-20(13-23(25)28)14-32-35-27-31-15-24(29)26(34-27)36-7-9-38-10-8-36/h2-6,11-16,33,37H,7-10H2,1H3,(H,31,34,35)/b32-14+
InChIKeyQEXXQQROVUAWOR-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-[4-[[4-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]phenol?
The IUPAC name of 3-[4-[[4-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]phenol (CID 58876783) is 3-[4-[[4-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]phenol.
What is the SMILES notation for 3-[4-[[4-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]phenol?
The canonical SMILES for 3-[4-[[4-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]phenol is Cc1cc(Nc2cnc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)cc2Cl)ccc1-c1cccc(O)c1.
What is the InChIKey of 3-[4-[[4-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]phenol?
The InChIKey is QEXXQQROVUAWOR-HIWRWHBISA-N. The full InChI is InChI=1S/C27H25ClFN7O2/c1-17-11-19(5-6-22(17)18-3-2-4-21(37)12-18)33-25-16-30-20(13-23(25)28)14-32-35-27-31-15-24(29)26(34-27)36-7-9-38-10-8-36/h2-6,11-16,33,37H,7-10H2,1H3,(H,31,34,35)/b32-14+.
What are the key properties of 3-[4-[[4-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]phenol?
3-[4-[[4-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]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-[4-[[4-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]phenol is sourced from PubChem (CID 58876783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).