N-[4-(4-cyano-3-pyridinyl)-2-[4-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C60H69FN12O10S — CID 155281401

About N-[4-(4-cyano-3-pyridinyl)-2-[4-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[4-(4-cyano-3-pyridinyl)-2-[4-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 155281401) has the molecular formula C60H69FN12O10S and a molecular weight of 1169.35 g/mol. Its IUPAC name is N-[4-(4-cyano-3-pyridinyl)-2-[4-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-cyano-3-pyridinyl)-2-[4-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
• PubChem CID: 155281401
• Molecular Formula: C60H69FN12O10S
• Molecular Weight: 1169.35 g/mol
• Exact Mass: 1168.50
• IUPAC Name: N-[4-(4-cyano-3-pyridinyl)-2-[4-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
• SMILES: COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CCN(CC(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)n1
• InChI: InChI=1S/C60H69FN12O10S/c1-38-54(84-37-67-38)40-11-9-39(10-12-40)32-66-58(78)49-30-43(74)34-73(49)59(79)55(60(2,3)4)70-52(76)36-83-28-27-82-26-25-81-24-19-64-51(75)35-71-20-22-72(23-21-71)48-29-41(44-33-63-17-15-42(44)31-62)13-14-46(48)69-57(77)47-16-18-65-56(68-47)53-45(61)7-6-8-50(53)80-5/h6-18,29,33,37,43,49,55,74H,19-28,30,32,34-36H2,1-5H3,(H,64,75)(H,66,78)(H,69,77)(H,70,76)/t43-,49+,55-/m1/s1
• InChIKey: HRPOKNPWVIKQOK-CEQYZTRESA-N
• XLogP: 5.01
• TPSA: 275.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.35
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyano-3-pyridinyl)-2-[4-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The IUPAC name of N-[4-(4-cyano-3-pyridinyl)-2-[4-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 155281401) is N-[4-(4-cyano-3-pyridinyl)-2-[4-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[4-(4-cyano-3-pyridinyl)-2-[4-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The canonical SMILES for N-[4-(4-cyano-3-pyridinyl)-2-[4-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CCN(CC(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)n1.

What is the InChIKey of N-[4-(4-cyano-3-pyridinyl)-2-[4-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The InChIKey is HRPOKNPWVIKQOK-CEQYZTRESA-N. The full InChI is InChI=1S/C60H69FN12O10S/c1-38-54(84-37-67-38)40-11-9-39(10-12-40)32-66-58(78)49-30-43(74)34-73(49)59(79)55(60(2,3)4)70-52(76)36-83-28-27-82-26-25-81-24-19-64-51(75)35-71-20-22-72(23-21-71)48-29-41(44-33-63-17-15-42(44)31-62)13-14-46(48)69-57(77)47-16-18-65-56(68-47)53-45(61)7-6-8-50(53)80-5/h6-18,29,33,37,43,49,55,74H,19-28,30,32,34-36H2,1-5H3,(H,64,75)(H,66,78)(H,69,77)(H,70,76)/t43-,49+,55-/m1/s1.

What are the key properties of N-[4-(4-cyano-3-pyridinyl)-2-[4-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

N-[4-(4-cyano-3-pyridinyl)-2-[4-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 1169.35 g/mol, XLogP of 5.01, 25 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-cyano-3-pyridinyl)-2-[4-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 155281401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).