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

C27H26ClFN8O3 — CID 143430993

IUPAC5-[3-[(3-chloro-5-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(CNc3cc(O)cc(Cl)c3)c2)cn1
InChIInChI=1S/C27H26ClFN8O3/c28-18-11-21(13-22(38)12-18)30-14-17-2-1-3-19(10-17)33-20-4-5-24(31-15-20)26(39)35-36-27-32-16-23(29)25(34-27)37-6-8-40-9-7-37/h1-5,10-13,15-16,30,33,38H,6-9,14H2,(H,35,39)(H,32,34,36)
InChIKeyNVRZSPGWRMKSPP-UHFFFAOYSA-N
MW565.01 g/mol
LogP4.32
Rot. Bonds9

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

5-[3-[(3-chloro-5-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (PubChem CID 143430993) has the molecular formula C27H26ClFN8O3 and a molecular weight of 565.01 g/mol. Its IUPAC name is 5-[3-[(3-chloro-5-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.

Molecular Properties

Compound Name5-[3-[(3-chloro-5-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
PubChem CID143430993
Molecular FormulaC27H26ClFN8O3
Molecular Weight565.01 g/mol
Exact Mass564.18
IUPAC Name5-[3-[(3-chloro-5-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(CNc3cc(O)cc(Cl)c3)c2)cn1
InChIInChI=1S/C27H26ClFN8O3/c28-18-11-21(13-22(38)12-18)30-14-17-2-1-3-19(10-17)33-20-4-5-24(31-15-20)26(39)35-36-27-32-16-23(29)25(34-27)37-6-8-40-9-7-37/h1-5,10-13,15-16,30,33,38H,6-9,14H2,(H,35,39)(H,32,34,36)
InChIKeyNVRZSPGWRMKSPP-UHFFFAOYSA-N
XLogP4.32
TPSA136.56 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.01
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[3-[(3-chloro-5-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3-chloro-5-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The IUPAC name of 5-[3-[(3-chloro-5-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (CID 143430993) is 5-[3-[(3-chloro-5-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
What is the SMILES notation for 5-[3-[(3-chloro-5-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The canonical SMILES for 5-[3-[(3-chloro-5-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(CNc3cc(O)cc(Cl)c3)c2)cn1.
What is the InChIKey of 5-[3-[(3-chloro-5-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The InChIKey is NVRZSPGWRMKSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN8O3/c28-18-11-21(13-22(38)12-18)30-14-17-2-1-3-19(10-17)33-20-4-5-24(31-15-20)26(39)35-36-27-32-16-23(29)25(34-27)37-6-8-40-9-7-37/h1-5,10-13,15-16,30,33,38H,6-9,14H2,(H,35,39)(H,32,34,36).
What are the key properties of 5-[3-[(3-chloro-5-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
5-[3-[(3-chloro-5-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide has a molecular weight of 565.01 g/mol, XLogP of 4.32, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3-chloro-5-hydroxyanilino)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is sourced from PubChem (CID 143430993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).