CP-A2

C₄₇H₅₂F₂N₁₄O₆ — CID 155525769

About CP-A2

CP-A2 (PubChem CID 155525769) has the molecular formula C₄₇H₅₂F₂N₁₄O₆ and a molecular weight of 947.02 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: CP-A2
• PubChem CID: 155525769
• Molecular Formula: C₄₇H₅₂F₂N₁₄O₆
• Molecular Weight: 947.02 g/mol
• Exact Mass: 946.42
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(Cc6cn(CCOCCOCCNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)nn6)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C47H52F2N14O6/c1-28(2)62-29(3)53-43-34(48)21-31(22-38(43)62)42-35(49)24-52-47(56-42)54-39-9-7-30(23-51-39)25-59-12-14-60(15-13-59)26-32-27-61(58-57-32)16-18-69-20-19-68-17-11-50-36-6-4-5-33-41(36)46(67)63(45(33)66)37-8-10-40(64)55-44(37)65/h4-7,9,21-24,27-28,37,50H,8,10-20,25-26H2,1-3H3,(H,55,64,65)(H,51,52,54,56)
• InChIKey: MMXACPGYKXVBCK-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 219.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.02
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CP-A2?

The IUPAC name of CP-A2 (CID 155525769) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

What is the SMILES notation for CP-A2?

The canonical SMILES for CP-A2 is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(Cc6cn(CCOCCOCCNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)nn6)CC5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of CP-A2?

The InChIKey is MMXACPGYKXVBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F2N14O6/c1-28(2)62-29(3)53-43-34(48)21-31(22-38(43)62)42-35(49)24-52-47(56-42)54-39-9-7-30(23-51-39)25-59-12-14-60(15-13-59)26-32-27-61(58-57-32)16-18-69-20-19-68-17-11-50-36-6-4-5-33-41(36)46(67)63(45(33)66)37-8-10-40(64)55-44(37)65/h4-7,9,21-24,27-28,37,50H,8,10-20,25-26H2,1-3H3,(H,55,64,65)(H,51,52,54,56).

What are the key properties of CP-A2?

CP-A2 has a molecular weight of 947.02 g/mol, XLogP of 4.26, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CP-A2 is sourced from PubChem (CID 155525769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155525769 — identifiers, structure, computed properties (public domain)

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