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

C44H47ClF2N16O5 — CID 130197443

IUPAC5-[3-chloro-4-[[4-[2-[2-[5-[3-(dimethylamino)-5-hydroxyanilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESCN(C)c1cc(O)cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOC(CN(C)c5ccc(Nc6ccc(C(=O)NNc7ncc(F)c(N8CCOCC8)n7)nc6)cc5Cl)C4)n3)nc2)c1
InChIInChI=1S/C44H47ClF2N16O5/c1-60(2)30-16-29(17-31(64)19-30)53-28-5-8-37(49-21-28)42(66)57-59-44-51-23-35(47)40(55-44)63-12-15-68-32(25-63)24-61(3)38-9-6-26(18-33(38)45)52-27-4-7-36(48-20-27)41(65)56-58-43-50-22-34(46)39(54-43)62-10-13-67-14-11-62/h4-9,16-23,32,52-53,64H,10-15,24-25H2,1-3H3,(H,56,65)(H,57,66)(H,50,54,58)(H,51,55,59)
InChIKeyWTJDGFCBUZOKIB-UHFFFAOYSA-N
MW953.42 g/mol
LogP4.94
Rot. Bonds16

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

5-[3-chloro-4-[[4-[2-[2-[5-[3-(dimethylamino)-5-hydroxyanilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (PubChem CID 130197443) has the molecular formula C44H47ClF2N16O5 and a molecular weight of 953.42 g/mol. Its IUPAC name is 5-[3-chloro-4-[[4-[2-[2-[5-[3-(dimethylamino)-5-hydroxyanilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.

Molecular Properties

Compound Name5-[3-chloro-4-[[4-[2-[2-[5-[3-(dimethylamino)-5-hydroxyanilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
PubChem CID130197443
Molecular FormulaC44H47ClF2N16O5
Molecular Weight953.42 g/mol
Exact Mass952.36
IUPAC Name5-[3-chloro-4-[[4-[2-[2-[5-[3-(dimethylamino)-5-hydroxyanilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESCN(C)c1cc(O)cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOC(CN(C)c5ccc(Nc6ccc(C(=O)NNc7ncc(F)c(N8CCOCC8)n7)nc6)cc5Cl)C4)n3)nc2)c1
InChIInChI=1S/C44H47ClF2N16O5/c1-60(2)30-16-29(17-31(64)19-30)53-28-5-8-37(49-21-28)42(66)57-59-44-51-23-35(47)40(55-44)63-12-15-68-32(25-63)24-61(3)38-9-6-26(18-33(38)45)52-27-4-7-36(48-20-27)41(65)56-58-43-50-22-34(46)39(54-43)62-10-13-67-14-11-62/h4-9,16-23,32,52-53,64H,10-15,24-25H2,1-3H3,(H,56,65)(H,57,66)(H,50,54,58)(H,51,55,59)
InChIKeyWTJDGFCBUZOKIB-UHFFFAOYSA-N
XLogP4.94
TPSA235.31 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.42
LogP ≤ 54.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[3-chloro-4-[[4-[2-[2-[5-[3-(dimethylamino)-5-hydroxyanilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]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-chloro-4-[[4-[2-[2-[5-[3-(dimethylamino)-5-hydroxyanilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The IUPAC name of 5-[3-chloro-4-[[4-[2-[2-[5-[3-(dimethylamino)-5-hydroxyanilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (CID 130197443) is 5-[3-chloro-4-[[4-[2-[2-[5-[3-(dimethylamino)-5-hydroxyanilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
What is the SMILES notation for 5-[3-chloro-4-[[4-[2-[2-[5-[3-(dimethylamino)-5-hydroxyanilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The canonical SMILES for 5-[3-chloro-4-[[4-[2-[2-[5-[3-(dimethylamino)-5-hydroxyanilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is CN(C)c1cc(O)cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOC(CN(C)c5ccc(Nc6ccc(C(=O)NNc7ncc(F)c(N8CCOCC8)n7)nc6)cc5Cl)C4)n3)nc2)c1.
What is the InChIKey of 5-[3-chloro-4-[[4-[2-[2-[5-[3-(dimethylamino)-5-hydroxyanilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The InChIKey is WTJDGFCBUZOKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47ClF2N16O5/c1-60(2)30-16-29(17-31(64)19-30)53-28-5-8-37(49-21-28)42(66)57-59-44-51-23-35(47)40(55-44)63-12-15-68-32(25-63)24-61(3)38-9-6-26(18-33(38)45)52-27-4-7-36(48-20-27)41(65)56-58-43-50-22-34(46)39(54-43)62-10-13-67-14-11-62/h4-9,16-23,32,52-53,64H,10-15,24-25H2,1-3H3,(H,56,65)(H,57,66)(H,50,54,58)(H,51,55,59).
What are the key properties of 5-[3-chloro-4-[[4-[2-[2-[5-[3-(dimethylamino)-5-hydroxyanilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
5-[3-chloro-4-[[4-[2-[2-[5-[3-(dimethylamino)-5-hydroxyanilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide has a molecular weight of 953.42 g/mol, XLogP of 4.94, 16 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[[4-[2-[2-[5-[3-(dimethylamino)-5-hydroxyanilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is sourced from PubChem (CID 130197443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).