4-cyano-3-[2-[2-[[1-[3-[[3-[[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

C40H42FN13O5 — CID 130206669

About 4-cyano-3-[2-[2-[[1-[3-[[3-[[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

4-cyano-3-[2-[2-[[1-[3-[[3-[[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (PubChem CID 130206669) has the molecular formula C40H42FN13O5 and a molecular weight of 803.86 g/mol. Its IUPAC name is 4-cyano-3-[2-[2-[[1-[3-[[3-[[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-cyano-3-[2-[2-[[1-[3-[[3-[[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
• PubChem CID: 130206669
• Molecular Formula: C40H42FN13O5
• Molecular Weight: 803.86 g/mol
• Exact Mass: 803.34
• IUPAC Name: 4-cyano-3-[2-[2-[[1-[3-[[3-[[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
• SMILES: CCn1cc(Nc2ncc(OCc3cc(C(=O)NCCCn4cc(Nc5ncc(CCc6cc(C(=O)NC)cc(OC)c6C#N)cn5)cn4)cc(OC)c3F)cn2)cn1
• InChI: InChI=1S/C40H42FN13O5/c1-5-53-22-30(18-49-53)51-40-47-20-32(21-48-40)59-24-29-12-28(14-35(58-4)36(29)41)38(56)44-9-6-10-54-23-31(19-50-54)52-39-45-16-25(17-46-39)7-8-26-11-27(37(55)43-2)13-34(57-3)33(26)15-42/h11-14,16-23H,5-10,24H2,1-4H3,(H,43,55)(H,44,56)(H,45,46,52)(H,47,48,51)
• InChIKey: IOQAUCPFDPILRQ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 220.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.86
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-[2-[2-[[1-[3-[[3-[[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?

The IUPAC name of 4-cyano-3-[2-[2-[[1-[3-[[3-[[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (CID 130206669) is 4-cyano-3-[2-[2-[[1-[3-[[3-[[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-cyano-3-[2-[2-[[1-[3-[[3-[[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?

The canonical SMILES for 4-cyano-3-[2-[2-[[1-[3-[[3-[[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is CCn1cc(Nc2ncc(OCc3cc(C(=O)NCCCn4cc(Nc5ncc(CCc6cc(C(=O)NC)cc(OC)c6C#N)cn5)cn4)cc(OC)c3F)cn2)cn1.

What is the InChIKey of 4-cyano-3-[2-[2-[[1-[3-[[3-[[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?

The InChIKey is IOQAUCPFDPILRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42FN13O5/c1-5-53-22-30(18-49-53)51-40-47-20-32(21-48-40)59-24-29-12-28(14-35(58-4)36(29)41)38(56)44-9-6-10-54-23-31(19-50-54)52-39-45-16-25(17-46-39)7-8-26-11-27(37(55)43-2)13-34(57-3)33(26)15-42/h11-14,16-23H,5-10,24H2,1-4H3,(H,43,55)(H,44,56)(H,45,46,52)(H,47,48,51).

What are the key properties of 4-cyano-3-[2-[2-[[1-[3-[[3-[[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?

4-cyano-3-[2-[2-[[1-[3-[[3-[[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide has a molecular weight of 803.86 g/mol, XLogP of 4.74, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-3-[2-[2-[[1-[3-[[3-[[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 130206669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).