N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[3-[4-[5-fluoro-2-[2-[5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]furan-2-yl]-5-methylanilino]pyridine-2-carbohydrazide

C50H49F5N16O5 — CID 129106613

About N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[3-[4-[5-fluoro-2-[2-[5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]furan-2-yl]-5-methylanilino]pyridine-2-carbohydrazide

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[3-[4-[5-fluoro-2-[2-[5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]furan-2-yl]-5-methylanilino]pyridine-2-carbohydrazide (PubChem CID 129106613) has the molecular formula C50H49F5N16O5 and a molecular weight of 1049.04 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[3-[4-[5-fluoro-2-[2-[5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]furan-2-yl]-5-methylanilino]pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[3-[4-[5-fluoro-2-[2-[5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]furan-2-yl]-5-methylanilino]pyridine-2-carbohydrazide
• PubChem CID: 129106613
• Molecular Formula: C50H49F5N16O5
• Molecular Weight: 1049.04 g/mol
• Exact Mass: 1048.40
• IUPAC Name: N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[3-[4-[5-fluoro-2-[2-[5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]furan-2-yl]-5-methylanilino]pyridine-2-carbohydrazide
• SMILES: Cc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2occc2C2CN(c3nc(NNC(=O)c4ccc(Nc5cc(N6CCNCC6)cc(C(F)(F)F)c5)cn4)ncc3F)CCO2)c1
• InChI: InChI=1S/C50H49F5N16O5/c1-29-18-30(20-34(19-29)61-32-2-4-40(57-24-32)46(72)65-67-48-59-26-38(51)44(63-48)70-11-15-74-16-12-70)43-37(6-14-76-43)42-28-71(13-17-75-42)45-39(52)27-60-49(64-45)68-66-47(73)41-5-3-33(25-58-41)62-35-21-31(50(53,54)55)22-36(23-35)69-9-7-56-8-10-69/h2-6,14,18-27,42,56,61-62H,7-13,15-17,28H2,1H3,(H,65,72)(H,66,73)(H,59,63,67)(H,60,64,68)
• InChIKey: UWKISGTVCOWCEX-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 237.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1049.04
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	7
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 N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[3-[4-[5-fluoro-2-[2-[5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]furan-2-yl]-5-methylanilino]pyridine-2-carbohydrazide?

The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[3-[4-[5-fluoro-2-[2-[5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]furan-2-yl]-5-methylanilino]pyridine-2-carbohydrazide (CID 129106613) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[3-[4-[5-fluoro-2-[2-[5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]furan-2-yl]-5-methylanilino]pyridine-2-carbohydrazide.

What is the SMILES notation for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[3-[4-[5-fluoro-2-[2-[5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]furan-2-yl]-5-methylanilino]pyridine-2-carbohydrazide?

The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[3-[4-[5-fluoro-2-[2-[5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]furan-2-yl]-5-methylanilino]pyridine-2-carbohydrazide is Cc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2occc2C2CN(c3nc(NNC(=O)c4ccc(Nc5cc(N6CCNCC6)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-[3-[4-[5-fluoro-2-[2-[5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]furan-2-yl]-5-methylanilino]pyridine-2-carbohydrazide?

The InChIKey is UWKISGTVCOWCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H49F5N16O5/c1-29-18-30(20-34(19-29)61-32-2-4-40(57-24-32)46(72)65-67-48-59-26-38(51)44(63-48)70-11-15-74-16-12-70)43-37(6-14-76-43)42-28-71(13-17-75-42)45-39(52)27-60-49(64-45)68-66-47(73)41-5-3-33(25-58-41)62-35-21-31(50(53,54)55)22-36(23-35)69-9-7-56-8-10-69/h2-6,14,18-27,42,56,61-62H,7-13,15-17,28H2,1H3,(H,65,72)(H,66,73)(H,59,63,67)(H,60,64,68).

What are the key properties of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[3-[4-[5-fluoro-2-[2-[5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]furan-2-yl]-5-methylanilino]pyridine-2-carbohydrazide?

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[3-[4-[5-fluoro-2-[2-[5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]furan-2-yl]-5-methylanilino]pyridine-2-carbohydrazide has a molecular weight of 1049.04 g/mol, XLogP of 6.75, 15 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[3-[4-[5-fluoro-2-[2-[5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbonyl]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]furan-2-yl]-5-methylanilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 129106613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).