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

C30H30ClFN6O2 — CID 58877121

IUPAC3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]phenyl]phenol
SMILESCC(C)c1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C30H30ClFN6O2/c1-19(2)27-16-24(35-25-13-22(12-23(31)15-25)20-4-3-5-26(39)14-20)7-6-21(27)17-34-37-30-33-18-28(32)29(36-30)38-8-10-40-11-9-38/h3-7,12-19,35,39H,8-11H2,1-2H3,(H,33,36,37)/b34-17+
InChIKeySFAXSWZFJHLHLJ-KVAAJVFYSA-N
MW561.06 g/mol
LogP6.79
Rot. Bonds8

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

3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]phenyl]phenol (PubChem CID 58877121) has the molecular formula C30H30ClFN6O2 and a molecular weight of 561.06 g/mol. Its IUPAC name is 3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]phenyl]phenol.

Molecular Properties

Compound Name3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]phenyl]phenol
PubChem CID58877121
Molecular FormulaC30H30ClFN6O2
Molecular Weight561.06 g/mol
Exact Mass560.21
IUPAC Name3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]phenyl]phenol
SMILESCC(C)c1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C30H30ClFN6O2/c1-19(2)27-16-24(35-25-13-22(12-23(31)15-25)20-4-3-5-26(39)14-20)7-6-21(27)17-34-37-30-33-18-28(32)29(36-30)38-8-10-40-11-9-38/h3-7,12-19,35,39H,8-11H2,1-2H3,(H,33,36,37)/b34-17+
InChIKeySFAXSWZFJHLHLJ-KVAAJVFYSA-N
XLogP6.79
TPSA94.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.06
LogP ≤ 56.79
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-propan-2-ylanilino]phenyl]phenol?
The IUPAC name of 3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]phenyl]phenol (CID 58877121) is 3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]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-propan-2-ylanilino]phenyl]phenol?
The canonical SMILES for 3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]phenyl]phenol is CC(C)c1cc(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-propan-2-ylanilino]phenyl]phenol?
The InChIKey is SFAXSWZFJHLHLJ-KVAAJVFYSA-N. The full InChI is InChI=1S/C30H30ClFN6O2/c1-19(2)27-16-24(35-25-13-22(12-23(31)15-25)20-4-3-5-26(39)14-20)7-6-21(27)17-34-37-30-33-18-28(32)29(36-30)38-8-10-40-11-9-38/h3-7,12-19,35,39H,8-11H2,1-2H3,(H,33,36,37)/b34-17+.
What are the key properties of 3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]phenyl]phenol?
3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propan-2-ylanilino]phenyl]phenol has a molecular weight of 561.06 g/mol, XLogP of 6.79, 8 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-propan-2-ylanilino]phenyl]phenol is sourced from PubChem (CID 58877121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).