5-[3-chloro-5-(3-hydroxyphenyl)anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide

C28H27ClFN7O3 — CID 58876900

IUPAC5-[3-chloro-5-(3-hydroxyphenyl)anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESCCc1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(Cl)cc(-c2cccc(O)c2)c1
InChIInChI=1S/C28H27ClFN7O3/c1-2-23-24(32-20-13-18(12-19(29)15-20)17-4-3-5-21(38)14-17)6-7-25(33-23)27(39)35-36-28-31-16-22(30)26(34-28)37-8-10-40-11-9-37/h3-7,12-16,32,38H,2,8-11H2,1H3,(H,35,39)(H,31,34,36)
InChIKeyLPRWUGRFQJZYGV-UHFFFAOYSA-N
MW564.02 g/mol
LogP4.94
Rot. Bonds8

About 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide

5-[3-chloro-5-(3-hydroxyphenyl)anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (PubChem CID 58876900) has the molecular formula C28H27ClFN7O3 and a molecular weight of 564.02 g/mol. Its IUPAC name is 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.

Molecular Properties

Compound Name5-[3-chloro-5-(3-hydroxyphenyl)anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
PubChem CID58876900
Molecular FormulaC28H27ClFN7O3
Molecular Weight564.02 g/mol
Exact Mass563.18
IUPAC Name5-[3-chloro-5-(3-hydroxyphenyl)anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESCCc1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(Cl)cc(-c2cccc(O)c2)c1
InChIInChI=1S/C28H27ClFN7O3/c1-2-23-24(32-20-13-18(12-19(29)15-20)17-4-3-5-21(38)14-17)6-7-25(33-23)27(39)35-36-28-31-16-22(30)26(34-28)37-8-10-40-11-9-37/h3-7,12-16,32,38H,2,8-11H2,1H3,(H,35,39)(H,31,34,36)
InChIKeyLPRWUGRFQJZYGV-UHFFFAOYSA-N
XLogP4.94
TPSA124.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.02
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The IUPAC name of 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (CID 58876900) is 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
What is the SMILES notation for 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The canonical SMILES for 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is CCc1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(Cl)cc(-c2cccc(O)c2)c1.
What is the InChIKey of 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The InChIKey is LPRWUGRFQJZYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN7O3/c1-2-23-24(32-20-13-18(12-19(29)15-20)17-4-3-5-21(38)14-17)6-7-25(33-23)27(39)35-36-28-31-16-22(30)26(34-28)37-8-10-40-11-9-37/h3-7,12-16,32,38H,2,8-11H2,1H3,(H,35,39)(H,31,34,36).
What are the key properties of 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
5-[3-chloro-5-(3-hydroxyphenyl)anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide has a molecular weight of 564.02 g/mol, XLogP of 4.94, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-6-ethyl-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is sourced from PubChem (CID 58876900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).