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

C27H25ClFN7O3 — CID 58877005

IUPAC5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methylpyridine-2-carbohydrazide
SMILESCc1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(Cl)cc(-c2cccc(O)c2)c1
InChIInChI=1S/C27H25ClFN7O3/c1-16-23(32-20-12-18(11-19(28)14-20)17-3-2-4-21(37)13-17)5-6-24(31-16)26(38)34-35-27-30-15-22(29)25(33-27)36-7-9-39-10-8-36/h2-6,11-15,32,37H,7-10H2,1H3,(H,34,38)(H,30,33,35)
InChIKeyDJRGRCCAARGWOE-UHFFFAOYSA-N
MW549.99 g/mol
LogP4.68
Rot. Bonds7

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

5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methylpyridine-2-carbohydrazide (PubChem CID 58877005) has the molecular formula C27H25ClFN7O3 and a molecular weight of 549.99 g/mol. Its IUPAC name is 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methylpyridine-2-carbohydrazide.

Molecular Properties

Compound Name5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methylpyridine-2-carbohydrazide
PubChem CID58877005
Molecular FormulaC27H25ClFN7O3
Molecular Weight549.99 g/mol
Exact Mass549.17
IUPAC Name5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methylpyridine-2-carbohydrazide
SMILESCc1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(Cl)cc(-c2cccc(O)c2)c1
InChIInChI=1S/C27H25ClFN7O3/c1-16-23(32-20-12-18(11-19(28)14-20)17-3-2-4-21(37)13-17)5-6-24(31-16)26(38)34-35-27-30-15-22(29)25(33-27)36-7-9-39-10-8-36/h2-6,11-15,32,37H,7-10H2,1H3,(H,34,38)(H,30,33,35)
InChIKeyDJRGRCCAARGWOE-UHFFFAOYSA-N
XLogP4.68
TPSA124.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.99
LogP ≤ 54.68
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]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methylpyridine-2-carbohydrazide?
The IUPAC name of 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methylpyridine-2-carbohydrazide (CID 58877005) is 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methylpyridine-2-carbohydrazide.
What is the SMILES notation for 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methylpyridine-2-carbohydrazide?
The canonical SMILES for 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methylpyridine-2-carbohydrazide is Cc1nc(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]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methylpyridine-2-carbohydrazide?
The InChIKey is DJRGRCCAARGWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN7O3/c1-16-23(32-20-12-18(11-19(28)14-20)17-3-2-4-21(37)13-17)5-6-24(31-16)26(38)34-35-27-30-15-22(29)25(33-27)36-7-9-39-10-8-36/h2-6,11-15,32,37H,7-10H2,1H3,(H,34,38)(H,30,33,35).
What are the key properties of 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methylpyridine-2-carbohydrazide?
5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methylpyridine-2-carbohydrazide has a molecular weight of 549.99 g/mol, XLogP of 4.68, 7 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]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methylpyridine-2-carbohydrazide is sourced from PubChem (CID 58877005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).