N-[2-[4-[3-[2-[2-[3-[[(2S)-1-[(2S,4R)-2-[[4-(2-aminoprop-1-enyl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C59H70FN11O10 — CID 155719426

About N-[2-[4-[3-[2-[2-[3-[[(2S)-1-[(2S,4R)-2-[[4-(2-aminoprop-1-enyl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[2-[4-[3-[2-[2-[3-[[(2S)-1-[(2S,4R)-2-[[4-(2-aminoprop-1-enyl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 155719426) has the molecular formula C59H70FN11O10 and a molecular weight of 1112.27 g/mol. Its IUPAC name is N-[2-[4-[3-[2-[2-[3-[[(2S)-1-[(2S,4R)-2-[[4-(2-aminoprop-1-enyl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-[2-[2-[3-[[(2S)-1-[(2S,4R)-2-[[4-(2-aminoprop-1-enyl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
• PubChem CID: 155719426
• Molecular Formula: C59H70FN11O10
• Molecular Weight: 1112.27 g/mol
• Exact Mass: 1111.53
• IUPAC Name: N-[2-[4-[3-[2-[2-[3-[[(2S)-1-[(2S,4R)-2-[[4-(2-aminoprop-1-enyl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
• SMILES: COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CCN(C(=O)CCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(C=C(C)N)cc3)C(C)(C)C)CC2)n1
• InChI: InChI=1S/C59H70FN11O10/c1-38(62)31-39-9-11-40(12-10-39)35-65-57(76)49-33-43(72)37-71(49)58(77)54(59(2,3)4)68-51(73)17-25-79-27-29-81-30-28-80-26-18-52(74)70-23-21-69(22-24-70)48-32-41(44-36-63-19-15-42(44)34-61)13-14-46(48)67-56(75)47-16-20-64-55(66-47)53-45(60)7-6-8-50(53)78-5/h6-16,19-20,31-32,36,43,49,54,72H,17-18,21-30,33,35,37,62H2,1-5H3,(H,65,76)(H,67,75)(H,68,73)/t43-,49+,54-/m1/s1
• InChIKey: WUASWVXENPXYFK-FDTYQFAOSA-N
• XLogP: 5.08
• TPSA: 276.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.27
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	5
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 N-[2-[4-[3-[2-[2-[3-[[(2S)-1-[(2S,4R)-2-[[4-(2-aminoprop-1-enyl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The IUPAC name of N-[2-[4-[3-[2-[2-[3-[[(2S)-1-[(2S,4R)-2-[[4-(2-aminoprop-1-enyl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 155719426) is N-[2-[4-[3-[2-[2-[3-[[(2S)-1-[(2S,4R)-2-[[4-(2-aminoprop-1-enyl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[2-[4-[3-[2-[2-[3-[[(2S)-1-[(2S,4R)-2-[[4-(2-aminoprop-1-enyl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The canonical SMILES for N-[2-[4-[3-[2-[2-[3-[[(2S)-1-[(2S,4R)-2-[[4-(2-aminoprop-1-enyl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CCN(C(=O)CCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(C=C(C)N)cc3)C(C)(C)C)CC2)n1.

What is the InChIKey of N-[2-[4-[3-[2-[2-[3-[[(2S)-1-[(2S,4R)-2-[[4-(2-aminoprop-1-enyl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The InChIKey is WUASWVXENPXYFK-FDTYQFAOSA-N. The full InChI is InChI=1S/C59H70FN11O10/c1-38(62)31-39-9-11-40(12-10-39)35-65-57(76)49-33-43(72)37-71(49)58(77)54(59(2,3)4)68-51(73)17-25-79-27-29-81-30-28-80-26-18-52(74)70-23-21-69(22-24-70)48-32-41(44-36-63-19-15-42(44)34-61)13-14-46(48)67-56(75)47-16-20-64-55(66-47)53-45(60)7-6-8-50(53)78-5/h6-16,19-20,31-32,36,43,49,54,72H,17-18,21-30,33,35,37,62H2,1-5H3,(H,65,76)(H,67,75)(H,68,73)/t43-,49+,54-/m1/s1.

What are the key properties of N-[2-[4-[3-[2-[2-[3-[[(2S)-1-[(2S,4R)-2-[[4-(2-aminoprop-1-enyl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

N-[2-[4-[3-[2-[2-[3-[[(2S)-1-[(2S,4R)-2-[[4-(2-aminoprop-1-enyl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 1112.27 g/mol, XLogP of 5.08, 24 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-[2-[2-[3-[[(2S)-1-[(2S,4R)-2-[[4-(2-aminoprop-1-enyl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 155719426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).