5-[[7-[2-[5-[2-carboxy-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-4-methylpyrimidin-2-yl]cyclopropyl]-5-fluoro-1-benzofuran-4-yl]methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid

C₄₆H₃₅F₂N₁₁O₆ — CID 171794258

About 5-[[7-[2-[5-[2-carboxy-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-4-methylpyrimidin-2-yl]cyclopropyl]-5-fluoro-1-benzofuran-4-yl]methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid

5-[[7-[2-[5-[2-carboxy-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-4-methylpyrimidin-2-yl]cyclopropyl]-5-fluoro-1-benzofuran-4-yl]methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid (PubChem CID 171794258) has the molecular formula C₄₆H₃₅F₂N₁₁O₆ and a molecular weight of 875.85 g/mol. Its IUPAC name is 5-[[7-[2-[5-[2-carboxy-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-4-methylpyrimidin-2-yl]cyclopropyl]-5-fluoro-1-benzofuran-4-yl]methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[7-[2-[5-[2-carboxy-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-4-methylpyrimidin-2-yl]cyclopropyl]-5-fluoro-1-benzofuran-4-yl]methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid
• PubChem CID: 171794258
• Molecular Formula: C₄₆H₃₅F₂N₁₁O₆
• Molecular Weight: 875.85 g/mol
• Exact Mass: 875.27
• IUPAC Name: 5-[[7-[2-[5-[2-carboxy-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-4-methylpyrimidin-2-yl]cyclopropyl]-5-fluoro-1-benzofuran-4-yl]methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid
• SMILES: Cc1ncccc1-c1cnc(NCc2c(F)cc(C3CC3c3ncc(-c4cnc(NCc5c(F)ccc6c5CCO6)n5cc(C(=O)O)nc45)c(C)n3)c3occc23)n2cc(C(=O)O)nc12
• InChI: InChI=1S/C46H35F2N11O6/c1-21-23(4-3-9-49-21)32-17-53-46(58-19-36(43(60)61)56-41(32)58)52-16-31-25-8-11-65-39(25)27(13-35(31)48)26-12-28(26)40-50-14-29(22(2)55-40)33-18-54-45(59-20-37(44(62)63)57-42(33)59)51-15-30-24-7-10-64-38(24)6-5-34(30)47/h3-6,8-9,11,13-14,17-20,26,28H,7,10,12,15-16H2,1-2H3,(H,51,54)(H,52,53)(H,60,61)(H,62,63)
• InChIKey: YIVJZEMUGGSORW-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 220.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.85
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-[[7-[2-[5-[2-carboxy-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-4-methylpyrimidin-2-yl]cyclopropyl]-5-fluoro-1-benzofuran-4-yl]methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid?

The IUPAC name of 5-[[7-[2-[5-[2-carboxy-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-4-methylpyrimidin-2-yl]cyclopropyl]-5-fluoro-1-benzofuran-4-yl]methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid (CID 171794258) is 5-[[7-[2-[5-[2-carboxy-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-4-methylpyrimidin-2-yl]cyclopropyl]-5-fluoro-1-benzofuran-4-yl]methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid.

What is the SMILES notation for 5-[[7-[2-[5-[2-carboxy-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-4-methylpyrimidin-2-yl]cyclopropyl]-5-fluoro-1-benzofuran-4-yl]methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid?

The canonical SMILES for 5-[[7-[2-[5-[2-carboxy-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-4-methylpyrimidin-2-yl]cyclopropyl]-5-fluoro-1-benzofuran-4-yl]methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid is Cc1ncccc1-c1cnc(NCc2c(F)cc(C3CC3c3ncc(-c4cnc(NCc5c(F)ccc6c5CCO6)n5cc(C(=O)O)nc45)c(C)n3)c3occc23)n2cc(C(=O)O)nc12.

What is the InChIKey of 5-[[7-[2-[5-[2-carboxy-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-4-methylpyrimidin-2-yl]cyclopropyl]-5-fluoro-1-benzofuran-4-yl]methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid?

The InChIKey is YIVJZEMUGGSORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35F2N11O6/c1-21-23(4-3-9-49-21)32-17-53-46(58-19-36(43(60)61)56-41(32)58)52-16-31-25-8-11-65-39(25)27(13-35(31)48)26-12-28(26)40-50-14-29(22(2)55-40)33-18-54-45(59-20-37(44(62)63)57-42(33)59)51-15-30-24-7-10-64-38(24)6-5-34(30)47/h3-6,8-9,11,13-14,17-20,26,28H,7,10,12,15-16H2,1-2H3,(H,51,54)(H,52,53)(H,60,61)(H,62,63).

What are the key properties of 5-[[7-[2-[5-[2-carboxy-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-4-methylpyrimidin-2-yl]cyclopropyl]-5-fluoro-1-benzofuran-4-yl]methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid?

5-[[7-[2-[5-[2-carboxy-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-4-methylpyrimidin-2-yl]cyclopropyl]-5-fluoro-1-benzofuran-4-yl]methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid has a molecular weight of 875.85 g/mol, XLogP of 7.76, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7-[2-[5-[2-carboxy-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-4-methylpyrimidin-2-yl]cyclopropyl]-5-fluoro-1-benzofuran-4-yl]methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 171794258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171794258 — identifiers, structure, computed properties (public domain)

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