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

C47H51F5N16O4 — CID 146244806

IUPAC5-[3-[[[4-[2-[2-[5-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESCN(C)Cc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOC(CN(C)Cc5cccc(Nc6ccc(C(=O)NNc7ncc(F)c(N8CCOCC8)n7)nc6)c5)C4)n3)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C47H51F5N16O4/c1-65(2)25-30-17-31(47(50,51)52)20-35(19-30)58-34-8-10-40(54-22-34)44(70)62-64-46-56-24-38(49)42(60-46)68-13-16-72-36(28-68)27-66(3)26-29-5-4-6-32(18-29)57-33-7-9-39(53-21-33)43(69)61-63-45-55-23-37(48)41(59-45)67-11-14-71-15-12-67/h4-10,17-24,36,57-58H,11-16,25-28H2,1-3H3,(H,61,69)(H,62,70)(H,55,59,63)(H,56,60,64)
InChIKeyKNGGWUUBIMBBQU-UHFFFAOYSA-N
MW999.02 g/mol
LogP5.59
Rot. Bonds18

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

5-[3-[[[4-[2-[2-[5-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (PubChem CID 146244806) has the molecular formula C47H51F5N16O4 and a molecular weight of 999.02 g/mol. Its IUPAC name is 5-[3-[[[4-[2-[2-[5-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.

Molecular Properties

Compound Name5-[3-[[[4-[2-[2-[5-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
PubChem CID146244806
Molecular FormulaC47H51F5N16O4
Molecular Weight999.02 g/mol
Exact Mass998.42
IUPAC Name5-[3-[[[4-[2-[2-[5-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESCN(C)Cc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOC(CN(C)Cc5cccc(Nc6ccc(C(=O)NNc7ncc(F)c(N8CCOCC8)n7)nc6)c5)C4)n3)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C47H51F5N16O4/c1-65(2)25-30-17-31(47(50,51)52)20-35(19-30)58-34-8-10-40(54-22-34)44(70)62-64-46-56-24-38(49)42(60-46)68-13-16-72-36(28-68)27-66(3)26-29-5-4-6-32(18-29)57-33-7-9-39(53-21-33)43(69)61-63-45-55-23-37(48)41(59-45)67-11-14-71-15-12-67/h4-10,17-24,36,57-58H,11-16,25-28H2,1-3H3,(H,61,69)(H,62,70)(H,55,59,63)(H,56,60,64)
InChIKeyKNGGWUUBIMBBQU-UHFFFAOYSA-N
XLogP5.59
TPSA215.08 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500999.02
LogP ≤ 55.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[[4-[2-[2-[5-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The IUPAC name of 5-[3-[[[4-[2-[2-[5-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (CID 146244806) is 5-[3-[[[4-[2-[2-[5-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
What is the SMILES notation for 5-[3-[[[4-[2-[2-[5-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The canonical SMILES for 5-[3-[[[4-[2-[2-[5-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is CN(C)Cc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOC(CN(C)Cc5cccc(Nc6ccc(C(=O)NNc7ncc(F)c(N8CCOCC8)n7)nc6)c5)C4)n3)nc2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-[[[4-[2-[2-[5-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The InChIKey is KNGGWUUBIMBBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51F5N16O4/c1-65(2)25-30-17-31(47(50,51)52)20-35(19-30)58-34-8-10-40(54-22-34)44(70)62-64-46-56-24-38(49)42(60-46)68-13-16-72-36(28-68)27-66(3)26-29-5-4-6-32(18-29)57-33-7-9-39(53-21-33)43(69)61-63-45-55-23-37(48)41(59-45)67-11-14-71-15-12-67/h4-10,17-24,36,57-58H,11-16,25-28H2,1-3H3,(H,61,69)(H,62,70)(H,55,59,63)(H,56,60,64).
What are the key properties of 5-[3-[[[4-[2-[2-[5-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
5-[3-[[[4-[2-[2-[5-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide has a molecular weight of 999.02 g/mol, XLogP of 5.59, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[[4-[2-[2-[5-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]methyl-methylamino]methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is sourced from PubChem (CID 146244806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).