5-[3-[2-[4-[2-[2-[5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-1,3-thiazol-5-yl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide

C49H48ClF2N15O5S — CID 146244804

About 5-[3-[2-[4-[2-[2-[5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-1,3-thiazol-5-yl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide

5-[3-[2-[4-[2-[2-[5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-1,3-thiazol-5-yl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (PubChem CID 146244804) has the molecular formula C49H48ClF2N15O5S and a molecular weight of 1032.54 g/mol. Its IUPAC name is 5-[3-[2-[4-[2-[2-[5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-1,3-thiazol-5-yl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: 5-[3-[2-[4-[2-[2-[5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-1,3-thiazol-5-yl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
• PubChem CID: 146244804
• Molecular Formula: C49H48ClF2N15O5S
• Molecular Weight: 1032.54 g/mol
• Exact Mass: 1031.33
• IUPAC Name: 5-[3-[2-[4-[2-[2-[5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-1,3-thiazol-5-yl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
• SMILES: Cc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2cnc(C3CN(c4nc(NNC(=O)c5ccc(Nc6cc(Cl)cc(C7CCOC7C)c6)cn5)ncc4F)CCO3)s2)c1
• InChI: InChI=1S/C49H48ClF2N15O5S/c1-27-15-30(19-34(16-27)58-32-3-5-39(53-21-32)45(68)62-64-48-56-23-37(51)43(60-48)66-8-12-70-13-9-66)42-25-55-47(73-42)41-26-67(10-14-72-41)44-38(52)24-57-49(61-44)65-63-46(69)40-6-4-33(22-54-40)59-35-18-29(17-31(50)20-35)36-7-11-71-28(36)2/h3-6,15-25,28,36,41,58-59H,7-14,26H2,1-2H3,(H,62,68)(H,63,69)(H,56,60,64)(H,57,61,65)
• InChIKey: QJBMURDDKHUAEY-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 230.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1032.54
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[4-[2-[2-[5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-1,3-thiazol-5-yl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?

The IUPAC name of 5-[3-[2-[4-[2-[2-[5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-1,3-thiazol-5-yl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (CID 146244804) is 5-[3-[2-[4-[2-[2-[5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-1,3-thiazol-5-yl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.

What is the SMILES notation for 5-[3-[2-[4-[2-[2-[5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-1,3-thiazol-5-yl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?

The canonical SMILES for 5-[3-[2-[4-[2-[2-[5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-1,3-thiazol-5-yl]-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(-c2cnc(C3CN(c4nc(NNC(=O)c5ccc(Nc6cc(Cl)cc(C7CCOC7C)c6)cn5)ncc4F)CCO3)s2)c1.

What is the InChIKey of 5-[3-[2-[4-[2-[2-[5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-1,3-thiazol-5-yl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?

The InChIKey is QJBMURDDKHUAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48ClF2N15O5S/c1-27-15-30(19-34(16-27)58-32-3-5-39(53-21-32)45(68)62-64-48-56-23-37(51)43(60-48)66-8-12-70-13-9-66)42-25-55-47(73-42)41-26-67(10-14-72-41)44-38(52)24-57-49(61-44)65-63-46(69)40-6-4-33(22-54-40)59-35-18-29(17-31(50)20-35)36-7-11-71-28(36)2/h3-6,15-25,28,36,41,58-59H,7-14,26H2,1-2H3,(H,62,68)(H,63,69)(H,56,60,64)(H,57,61,65).

What are the key properties of 5-[3-[2-[4-[2-[2-[5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-1,3-thiazol-5-yl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?

5-[3-[2-[4-[2-[2-[5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-1,3-thiazol-5-yl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide has a molecular weight of 1032.54 g/mol, XLogP of 7.73, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[4-[2-[2-[5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]pyridine-2-carbonyl]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-1,3-thiazol-5-yl]-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is sourced from PubChem (CID 146244804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).