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

C28H26ClFN6O3 — CID 58877123

IUPAC4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-methylbenzohydrazide
SMILESCc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C28H26ClFN6O3/c1-17-11-21(32-22-13-19(12-20(29)15-22)18-3-2-4-23(37)14-18)5-6-24(17)27(38)34-35-28-31-16-25(30)26(33-28)36-7-9-39-10-8-36/h2-6,11-16,32,37H,7-10H2,1H3,(H,34,38)(H,31,33,35)
InChIKeyPOYXZRDCUORLMM-UHFFFAOYSA-N
MW549.01 g/mol
LogP5.29
Rot. Bonds7

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

4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-methylbenzohydrazide (PubChem CID 58877123) has the molecular formula C28H26ClFN6O3 and a molecular weight of 549.01 g/mol. Its IUPAC name is 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-methylbenzohydrazide.

Molecular Properties

Compound Name4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-methylbenzohydrazide
PubChem CID58877123
Molecular FormulaC28H26ClFN6O3
Molecular Weight549.01 g/mol
Exact Mass548.17
IUPAC Name4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-methylbenzohydrazide
SMILESCc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C28H26ClFN6O3/c1-17-11-21(32-22-13-19(12-20(29)15-22)18-3-2-4-23(37)14-18)5-6-24(17)27(38)34-35-28-31-16-25(30)26(33-28)36-7-9-39-10-8-36/h2-6,11-16,32,37H,7-10H2,1H3,(H,34,38)(H,31,33,35)
InChIKeyPOYXZRDCUORLMM-UHFFFAOYSA-N
XLogP5.29
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.01
LogP ≤ 55.29
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-methylbenzohydrazide?
The IUPAC name of 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-methylbenzohydrazide (CID 58877123) is 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-methylbenzohydrazide.
What is the SMILES notation for 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-methylbenzohydrazide?
The canonical SMILES for 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-methylbenzohydrazide is Cc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-methylbenzohydrazide?
The InChIKey is POYXZRDCUORLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN6O3/c1-17-11-21(32-22-13-19(12-20(29)15-22)18-3-2-4-23(37)14-18)5-6-24(17)27(38)34-35-28-31-16-25(30)26(33-28)36-7-9-39-10-8-36/h2-6,11-16,32,37H,7-10H2,1H3,(H,34,38)(H,31,33,35).
What are the key properties of 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-methylbenzohydrazide?
4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-methylbenzohydrazide has a molecular weight of 549.01 g/mol, XLogP of 5.29, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-methylbenzohydrazide is sourced from PubChem (CID 58877123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).