N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-[4-[5-fluoro-2-[2-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]thiolan-3-yl]-5-methylanilino]pyridine-2-carbohydrazide

C50H47F5N14O4S2 — CID 129106614

About N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-[4-[5-fluoro-2-[2-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]thiolan-3-yl]-5-methylanilino]pyridine-2-carbohydrazide

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-[4-[5-fluoro-2-[2-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]thiolan-3-yl]-5-methylanilino]pyridine-2-carbohydrazide (PubChem CID 129106614) has the molecular formula C50H47F5N14O4S2 and a molecular weight of 1067.14 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-[4-[5-fluoro-2-[2-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]thiolan-3-yl]-5-methylanilino]pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-[4-[5-fluoro-2-[2-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]thiolan-3-yl]-5-methylanilino]pyridine-2-carbohydrazide
• PubChem CID: 129106614
• Molecular Formula: C50H47F5N14O4S2
• Molecular Weight: 1067.14 g/mol
• Exact Mass: 1066.33
• IUPAC Name: N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-[4-[5-fluoro-2-[2-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]thiolan-3-yl]-5-methylanilino]pyridine-2-carbohydrazide
• SMILES: Cc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc(C2CSCC2C2CN(c3nc(NNC(=O)c4ccc(Nc5cc(-c6cccs6)cc(C(F)(F)F)c5)cn4)ncc3F)CCO2)c1
• InChI: InChI=1S/C50H47F5N14O4S2/c1-28-15-29(18-34(16-28)60-32-4-6-40(56-21-32)46(70)64-66-48-58-23-38(51)44(62-48)68-8-11-72-12-9-68)36-26-74-27-37(36)42-25-69(10-13-73-42)45-39(52)24-59-49(63-45)67-65-47(71)41-7-5-33(22-57-41)61-35-19-30(43-3-2-14-75-43)17-31(20-35)50(53,54)55/h2-7,14-24,36-37,42,60-61H,8-13,25-27H2,1H3,(H,64,70)(H,65,71)(H,58,62,66)(H,59,63,67)
• InChIKey: OGUSVPQDQRARHI-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 208.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1067.14
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-[4-[5-fluoro-2-[2-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]thiolan-3-yl]-5-methylanilino]pyridine-2-carbohydrazide?

The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-[4-[5-fluoro-2-[2-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]thiolan-3-yl]-5-methylanilino]pyridine-2-carbohydrazide (CID 129106614) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-[4-[5-fluoro-2-[2-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]thiolan-3-yl]-5-methylanilino]pyridine-2-carbohydrazide.

What is the SMILES notation for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-[4-[5-fluoro-2-[2-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]thiolan-3-yl]-5-methylanilino]pyridine-2-carbohydrazide?

The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-[4-[5-fluoro-2-[2-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]thiolan-3-yl]-5-methylanilino]pyridine-2-carbohydrazide is Cc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc(C2CSCC2C2CN(c3nc(NNC(=O)c4ccc(Nc5cc(-c6cccs6)cc(C(F)(F)F)c5)cn4)ncc3F)CCO2)c1.

What is the InChIKey of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-[4-[5-fluoro-2-[2-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]thiolan-3-yl]-5-methylanilino]pyridine-2-carbohydrazide?

The InChIKey is OGUSVPQDQRARHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47F5N14O4S2/c1-28-15-29(18-34(16-28)60-32-4-6-40(56-21-32)46(70)64-66-48-58-23-38(51)44(62-48)68-8-11-72-12-9-68)36-26-74-27-37(36)42-25-69(10-13-73-42)45-39(52)24-59-49(63-45)67-65-47(71)41-7-5-33(22-57-41)61-35-19-30(43-3-2-14-75-43)17-31(20-35)50(53,54)55/h2-7,14-24,36-37,42,60-61H,8-13,25-27H2,1H3,(H,64,70)(H,65,71)(H,58,62,66)(H,59,63,67).

What are the key properties of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-[4-[5-fluoro-2-[2-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]thiolan-3-yl]-5-methylanilino]pyridine-2-carbohydrazide?

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-[4-[5-fluoro-2-[2-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]thiolan-3-yl]-5-methylanilino]pyridine-2-carbohydrazide has a molecular weight of 1067.14 g/mol, XLogP of 8.58, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[4-[4-[5-fluoro-2-[2-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]thiolan-3-yl]-5-methylanilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 129106614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).