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

C27H25ClFN7O3 — CID 58876888

IUPAC5-[3-(3-chloro-5-methylphenoxy)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESCc1cc(Cl)cc(Oc2cccc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1
InChIInChI=1S/C27H25ClFN7O3/c1-17-11-18(28)13-22(12-17)39-21-4-2-3-19(14-21)32-20-5-6-24(30-15-20)26(37)34-35-27-31-16-23(29)25(33-27)36-7-9-38-10-8-36/h2-6,11-16,32H,7-10H2,1H3,(H,34,37)(H,31,33,35)
InChIKeyRWUAGYYRFCWKEF-UHFFFAOYSA-N
MW549.99 g/mol
LogP5.10
Rot. Bonds8

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

5-[3-(3-chloro-5-methylphenoxy)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (PubChem CID 58876888) has the molecular formula C27H25ClFN7O3 and a molecular weight of 549.99 g/mol. Its IUPAC name is 5-[3-(3-chloro-5-methylphenoxy)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.

Molecular Properties

Compound Name5-[3-(3-chloro-5-methylphenoxy)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
PubChem CID58876888
Molecular FormulaC27H25ClFN7O3
Molecular Weight549.99 g/mol
Exact Mass549.17
IUPAC Name5-[3-(3-chloro-5-methylphenoxy)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESCc1cc(Cl)cc(Oc2cccc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1
InChIInChI=1S/C27H25ClFN7O3/c1-17-11-18(28)13-22(12-17)39-21-4-2-3-19(14-21)32-20-5-6-24(30-15-20)26(37)34-35-27-31-16-23(29)25(33-27)36-7-9-38-10-8-36/h2-6,11-16,32H,7-10H2,1H3,(H,34,37)(H,31,33,35)
InChIKeyRWUAGYYRFCWKEF-UHFFFAOYSA-N
XLogP5.10
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.99
LogP ≤ 55.10
H-Bond Donors ≤ 53
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-(3-chloro-5-methylphenoxy)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The IUPAC name of 5-[3-(3-chloro-5-methylphenoxy)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (CID 58876888) is 5-[3-(3-chloro-5-methylphenoxy)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
What is the SMILES notation for 5-[3-(3-chloro-5-methylphenoxy)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The canonical SMILES for 5-[3-(3-chloro-5-methylphenoxy)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is Cc1cc(Cl)cc(Oc2cccc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1.
What is the InChIKey of 5-[3-(3-chloro-5-methylphenoxy)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The InChIKey is RWUAGYYRFCWKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN7O3/c1-17-11-18(28)13-22(12-17)39-21-4-2-3-19(14-21)32-20-5-6-24(30-15-20)26(37)34-35-27-31-16-23(29)25(33-27)36-7-9-38-10-8-36/h2-6,11-16,32H,7-10H2,1H3,(H,34,37)(H,31,33,35).
What are the key properties of 5-[3-(3-chloro-5-methylphenoxy)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
5-[3-(3-chloro-5-methylphenoxy)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide has a molecular weight of 549.99 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-chloro-5-methylphenoxy)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is sourced from PubChem (CID 58876888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).