1-[2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C55H79N13O6S — CID 135175077

About 1-[2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 135175077) has the molecular formula C55H79N13O6S and a molecular weight of 1050.39 g/mol. Its IUPAC name is 1-[2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 135175077
• Molecular Formula: C55H79N13O6S
• Molecular Weight: 1050.39 g/mol
• Exact Mass: 1049.60
• IUPAC Name: 1-[2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COC1CCN(c2nccc(Nc3cc4c(cn3)nc(COCCCN3CCN(CCCOCC(=O)NC(C(=O)N5CCCC5C(=O)NC(C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC3)n4C(C)C)n2)CC1
• InChI: InChI=1S/C55H79N13O6S/c1-37(2)68-45-32-47(61-46-17-20-56-54(62-46)66-24-18-42(72-8)19-25-66)57-33-43(45)60-48(68)34-73-30-10-21-64-26-28-65(29-27-64)22-11-31-74-35-49(69)63-51(55(5,6)7)53(71)67-23-9-12-44(67)52(70)59-38(3)40-13-15-41(16-14-40)50-39(4)58-36-75-50/h13-17,20,32-33,36-38,42,44,51H,9-12,18-19,21-31,34-35H2,1-8H3,(H,59,70)(H,63,69)(H,56,57,61,62)
• InChIKey: KBBULRQGZWODFF-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 197.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.39
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 135175077) is 1-[2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COC1CCN(c2nccc(Nc3cc4c(cn3)nc(COCCCN3CCN(CCCOCC(=O)NC(C(=O)N5CCCC5C(=O)NC(C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC3)n4C(C)C)n2)CC1.

What is the InChIKey of 1-[2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is KBBULRQGZWODFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H79N13O6S/c1-37(2)68-45-32-47(61-46-17-20-56-54(62-46)66-24-18-42(72-8)19-25-66)57-33-43(45)60-48(68)34-73-30-10-21-64-26-28-65(29-27-64)22-11-31-74-35-49(69)63-51(55(5,6)7)53(71)67-23-9-12-44(67)52(70)59-38(3)40-13-15-41(16-14-40)50-39(4)58-36-75-50/h13-17,20,32-33,36-38,42,44,51H,9-12,18-19,21-31,34-35H2,1-8H3,(H,59,70)(H,63,69)(H,56,57,61,62).

What are the key properties of 1-[2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1050.39 g/mol, XLogP of 6.92, 23 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135175077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).