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

C30H30ClFN6O2 — CID 58877128

IUPAC3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]phenyl]phenol
SMILESCCCc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C30H30ClFN6O2/c1-2-4-20-14-25(35-26-15-23(13-24(31)17-26)21-5-3-6-27(39)16-21)8-7-22(20)18-34-37-30-33-19-28(32)29(36-30)38-9-11-40-12-10-38/h3,5-8,13-19,35,39H,2,4,9-12H2,1H3,(H,33,36,37)/b34-18+
InChIKeyPZRAMRHTYMJGPP-FABQOPTDSA-N
MW561.06 g/mol
LogP6.62
Rot. Bonds9

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

3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]phenyl]phenol (PubChem CID 58877128) 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-propylanilino]phenyl]phenol.

Molecular Properties

Compound Name3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]phenyl]phenol
PubChem CID58877128
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-propylanilino]phenyl]phenol
SMILESCCCc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C30H30ClFN6O2/c1-2-4-20-14-25(35-26-15-23(13-24(31)17-26)21-5-3-6-27(39)16-21)8-7-22(20)18-34-37-30-33-19-28(32)29(36-30)38-9-11-40-12-10-38/h3,5-8,13-19,35,39H,2,4,9-12H2,1H3,(H,33,36,37)/b34-18+
InChIKeyPZRAMRHTYMJGPP-FABQOPTDSA-N
XLogP6.62
TPSA94.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.06
LogP ≤ 56.62
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-propylanilino]phenyl]phenol?
The IUPAC name of 3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]phenyl]phenol (CID 58877128) is 3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]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-propylanilino]phenyl]phenol?
The canonical SMILES for 3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]phenyl]phenol is CCCc1cc(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-propylanilino]phenyl]phenol?
The InChIKey is PZRAMRHTYMJGPP-FABQOPTDSA-N. The full InChI is InChI=1S/C30H30ClFN6O2/c1-2-4-20-14-25(35-26-15-23(13-24(31)17-26)21-5-3-6-27(39)16-21)8-7-22(20)18-34-37-30-33-19-28(32)29(36-30)38-9-11-40-12-10-38/h3,5-8,13-19,35,39H,2,4,9-12H2,1H3,(H,33,36,37)/b34-18+.
What are the key properties of 3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]phenyl]phenol?
3-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]phenyl]phenol has a molecular weight of 561.06 g/mol, XLogP of 6.62, 9 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-propylanilino]phenyl]phenol is sourced from PubChem (CID 58877128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).