5-chloro-2-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(3-hydroxyphenyl)anilino]benzohydrazide

C29H28ClFN6O3 — CID 58876917

IUPAC5-chloro-2-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(3-hydroxyphenyl)anilino]benzohydrazide
SMILESCCc1cc(Nc2cccc(-c3cccc(O)c3)c2)c(Cl)cc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C29H28ClFN6O3/c1-2-18-15-26(33-21-7-3-5-19(13-21)20-6-4-8-22(38)14-20)24(30)16-23(18)28(39)35-36-29-32-17-25(31)27(34-29)37-9-11-40-12-10-37/h3-8,13-17,33,38H,2,9-12H2,1H3,(H,35,39)(H,32,34,36)
InChIKeyHMPNQXLOVXIUKF-UHFFFAOYSA-N
MW563.03 g/mol
LogP5.54
Rot. Bonds8

About 5-chloro-2-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(3-hydroxyphenyl)anilino]benzohydrazide

5-chloro-2-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(3-hydroxyphenyl)anilino]benzohydrazide (PubChem CID 58876917) has the molecular formula C29H28ClFN6O3 and a molecular weight of 563.03 g/mol. Its IUPAC name is 5-chloro-2-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(3-hydroxyphenyl)anilino]benzohydrazide.

Molecular Properties

Compound Name5-chloro-2-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(3-hydroxyphenyl)anilino]benzohydrazide
PubChem CID58876917
Molecular FormulaC29H28ClFN6O3
Molecular Weight563.03 g/mol
Exact Mass562.19
IUPAC Name5-chloro-2-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(3-hydroxyphenyl)anilino]benzohydrazide
SMILESCCc1cc(Nc2cccc(-c3cccc(O)c3)c2)c(Cl)cc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C29H28ClFN6O3/c1-2-18-15-26(33-21-7-3-5-19(13-21)20-6-4-8-22(38)14-20)24(30)16-23(18)28(39)35-36-29-32-17-25(31)27(34-29)37-9-11-40-12-10-37/h3-8,13-17,33,38H,2,9-12H2,1H3,(H,35,39)(H,32,34,36)
InChIKeyHMPNQXLOVXIUKF-UHFFFAOYSA-N
XLogP5.54
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.03
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[3-chloro-5-(2-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
CID 57945881
5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
CID 57945923
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzohydrazide
CID 57945991
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide
CID 58876710
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide
CID 58876780
3-[3-chloro-5-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol
CID 58876791
3-[3-[2-chloro-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-5-propylanilino]phenyl]phenol
CID 58876800
5-[3-chloro-4-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methylpyridine-2-carbohydrazide
CID 58876818
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide
CID 58876827
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-methylbenzohydrazide
CID 58876867
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzohydrazide
CID 58876881
5-[3-chloro-5-(3-hydroxyphenyl)anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
CID 58876900

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(3-hydroxyphenyl)anilino]benzohydrazide?
The IUPAC name of 5-chloro-2-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(3-hydroxyphenyl)anilino]benzohydrazide (CID 58876917) is 5-chloro-2-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(3-hydroxyphenyl)anilino]benzohydrazide.
What is the SMILES notation for 5-chloro-2-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(3-hydroxyphenyl)anilino]benzohydrazide?
The canonical SMILES for 5-chloro-2-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(3-hydroxyphenyl)anilino]benzohydrazide is CCc1cc(Nc2cccc(-c3cccc(O)c3)c2)c(Cl)cc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 5-chloro-2-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(3-hydroxyphenyl)anilino]benzohydrazide?
The InChIKey is HMPNQXLOVXIUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN6O3/c1-2-18-15-26(33-21-7-3-5-19(13-21)20-6-4-8-22(38)14-20)24(30)16-23(18)28(39)35-36-29-32-17-25(31)27(34-29)37-9-11-40-12-10-37/h3-8,13-17,33,38H,2,9-12H2,1H3,(H,35,39)(H,32,34,36).
What are the key properties of 5-chloro-2-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(3-hydroxyphenyl)anilino]benzohydrazide?
5-chloro-2-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(3-hydroxyphenyl)anilino]benzohydrazide has a molecular weight of 563.03 g/mol, XLogP of 5.54, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(3-hydroxyphenyl)anilino]benzohydrazide is sourced from PubChem (CID 58876917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).