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

C28H27FN6O3 — CID 58876867

IUPACN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-methylbenzohydrazide
SMILESCc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C28H27FN6O3/c1-18-15-22(31-21-7-5-19(6-8-21)20-3-2-4-23(36)16-20)9-10-24(18)27(37)33-34-28-30-17-25(29)26(32-28)35-11-13-38-14-12-35/h2-10,15-17,31,36H,11-14H2,1H3,(H,33,37)(H,30,32,34)
InChIKeyIXTINMKMFKODMZ-UHFFFAOYSA-N
MW514.56 g/mol
LogP4.63
Rot. Bonds7

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

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-methylbenzohydrazide (PubChem CID 58876867) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-methylbenzohydrazide.

Molecular Properties

Compound NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-methylbenzohydrazide
PubChem CID58876867
Molecular FormulaC28H27FN6O3
Molecular Weight514.56 g/mol
Exact Mass514.21
IUPAC NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-methylbenzohydrazide
SMILESCc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C28H27FN6O3/c1-18-15-22(31-21-7-5-19(6-8-21)20-3-2-4-23(36)16-20)9-10-24(18)27(37)33-34-28-30-17-25(29)26(32-28)35-11-13-38-14-12-35/h2-10,15-17,31,36H,11-14H2,1H3,(H,33,37)(H,30,32,34)
InChIKeyIXTINMKMFKODMZ-UHFFFAOYSA-N
XLogP4.63
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 54.63
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 N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-methylbenzohydrazide?
The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-methylbenzohydrazide (CID 58876867) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-methylbenzohydrazide.
What is the SMILES notation for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-methylbenzohydrazide?
The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-methylbenzohydrazide is Cc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-methylbenzohydrazide?
The InChIKey is IXTINMKMFKODMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-18-15-22(31-21-7-5-19(6-8-21)20-3-2-4-23(36)16-20)9-10-24(18)27(37)33-34-28-30-17-25(29)26(32-28)35-11-13-38-14-12-35/h2-10,15-17,31,36H,11-14H2,1H3,(H,33,37)(H,30,32,34).
What are the key properties of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-methylbenzohydrazide?
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-methylbenzohydrazide has a molecular weight of 514.56 g/mol, XLogP of 4.63, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[4-(3-hydroxyphenyl)anilino]-2-methylbenzohydrazide is sourced from PubChem (CID 58876867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).