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

C28H26ClFN6O2 — CID 58877087

IUPAC3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol
SMILESCc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C28H26ClFN6O2/c1-18-11-23(33-24-13-21(12-22(29)15-24)19-3-2-4-25(37)14-19)6-5-20(18)16-32-35-28-31-17-26(30)27(34-28)36-7-9-38-10-8-36/h2-6,11-17,33,37H,7-10H2,1H3,(H,31,34,35)/b32-16+
InChIKeyFWXDAOYQDGPPRP-KPGMTVGESA-N
MW533.01 g/mol
LogP5.98
Rot. Bonds7

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

3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol (PubChem CID 58877087) has the molecular formula C28H26ClFN6O2 and a molecular weight of 533.01 g/mol. Its IUPAC name is 3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol.

Molecular Properties

Compound Name3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol
PubChem CID58877087
Molecular FormulaC28H26ClFN6O2
Molecular Weight533.01 g/mol
Exact Mass532.18
IUPAC Name3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol
SMILESCc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C28H26ClFN6O2/c1-18-11-23(33-24-13-21(12-22(29)15-24)19-3-2-4-25(37)14-19)6-5-20(18)16-32-35-28-31-17-26(30)27(34-28)36-7-9-38-10-8-36/h2-6,11-17,33,37H,7-10H2,1H3,(H,31,34,35)/b32-16+
InChIKeyFWXDAOYQDGPPRP-KPGMTVGESA-N
XLogP5.98
TPSA94.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.01
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol?
The IUPAC name of 3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol (CID 58877087) is 3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol.
What is the SMILES notation for 3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol?
The canonical SMILES for 3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol is Cc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol?
The InChIKey is FWXDAOYQDGPPRP-KPGMTVGESA-N. The full InChI is InChI=1S/C28H26ClFN6O2/c1-18-11-23(33-24-13-21(12-22(29)15-24)19-3-2-4-25(37)14-19)6-5-20(18)16-32-35-28-31-17-26(30)27(34-28)36-7-9-38-10-8-36/h2-6,11-17,33,37H,7-10H2,1H3,(H,31,34,35)/b32-16+.
What are the key properties of 3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol?
3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol has a molecular weight of 533.01 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol is sourced from PubChem (CID 58877087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).