5-[3-chloro-4-[(3-hydroxyphenyl)methyl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide

C28H27ClFN7O3 — CID 59151114

IUPAC5-[3-chloro-4-[(3-hydroxyphenyl)methyl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESCc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc(Cl)c1Cc1cccc(O)c1
InChIInChI=1S/C28H27ClFN7O3/c1-17-11-20(14-23(29)22(17)13-18-3-2-4-21(38)12-18)33-19-5-6-25(31-15-19)27(39)35-36-28-32-16-24(30)26(34-28)37-7-9-40-10-8-37/h2-6,11-12,14-16,33,38H,7-10,13H2,1H3,(H,35,39)(H,32,34,36)
InChIKeyXSEQOPZFROSCGD-UHFFFAOYSA-N
MW564.02 g/mol
LogP4.61
Rot. Bonds8

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

5-[3-chloro-4-[(3-hydroxyphenyl)methyl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (PubChem CID 59151114) has the molecular formula C28H27ClFN7O3 and a molecular weight of 564.02 g/mol. Its IUPAC name is 5-[3-chloro-4-[(3-hydroxyphenyl)methyl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.

Molecular Properties

Compound Name5-[3-chloro-4-[(3-hydroxyphenyl)methyl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
PubChem CID59151114
Molecular FormulaC28H27ClFN7O3
Molecular Weight564.02 g/mol
Exact Mass563.18
IUPAC Name5-[3-chloro-4-[(3-hydroxyphenyl)methyl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESCc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc(Cl)c1Cc1cccc(O)c1
InChIInChI=1S/C28H27ClFN7O3/c1-17-11-20(14-23(29)22(17)13-18-3-2-4-21(38)12-18)33-19-5-6-25(31-15-19)27(39)35-36-28-32-16-24(30)26(34-28)37-7-9-40-10-8-37/h2-6,11-12,14-16,33,38H,7-10,13H2,1H3,(H,35,39)(H,32,34,36)
InChIKeyXSEQOPZFROSCGD-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
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-4-[(3-hydroxyphenyl)methyl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The IUPAC name of 5-[3-chloro-4-[(3-hydroxyphenyl)methyl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (CID 59151114) is 5-[3-chloro-4-[(3-hydroxyphenyl)methyl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
What is the SMILES notation for 5-[3-chloro-4-[(3-hydroxyphenyl)methyl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The canonical SMILES for 5-[3-chloro-4-[(3-hydroxyphenyl)methyl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is Cc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc(Cl)c1Cc1cccc(O)c1.
What is the InChIKey of 5-[3-chloro-4-[(3-hydroxyphenyl)methyl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The InChIKey is XSEQOPZFROSCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN7O3/c1-17-11-20(14-23(29)22(17)13-18-3-2-4-21(38)12-18)33-19-5-6-25(31-15-19)27(39)35-36-28-32-16-24(30)26(34-28)37-7-9-40-10-8-37/h2-6,11-12,14-16,33,38H,7-10,13H2,1H3,(H,35,39)(H,32,34,36).
What are the key properties of 5-[3-chloro-4-[(3-hydroxyphenyl)methyl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
5-[3-chloro-4-[(3-hydroxyphenyl)methyl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide has a molecular weight of 564.02 g/mol, XLogP of 4.61, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[(3-hydroxyphenyl)methyl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is sourced from PubChem (CID 59151114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).