8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide

C₄₄H₃₇F₂N₁₃O₅ — CID 171794251

About 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide

8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide (PubChem CID 171794251) has the molecular formula C₄₄H₃₇F₂N₁₃O₅ and a molecular weight of 865.86 g/mol. Its IUPAC name is 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide
• PubChem CID: 171794251
• Molecular Formula: C₄₄H₃₇F₂N₁₃O₅
• Molecular Weight: 865.86 g/mol
• Exact Mass: 865.30
• IUPAC Name: 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide
• SMILES: COc1cc(C)c(-c2cnc(NCc3c(F)cc(Cc4cc(-c5cnc(NCc6c(F)ccc7occc67)n6cc(C(N)=O)nc56)n(C)n4)c4c3CCO4)n3cc(C(N)=O)nc23)cn1
• InChI: InChI=1S/C44H37F2N13O5/c1-21-10-37(62-3)49-14-26(21)29-17-52-43(58-19-33(39(47)60)54-41(29)58)51-16-28-25-7-9-64-38(25)22(12-32(28)46)11-23-13-35(57(2)56-23)30-18-53-44(59-20-34(40(48)61)55-42(30)59)50-15-27-24-6-8-63-36(24)5-4-31(27)45/h4-6,8,10,12-14,17-20H,7,9,11,15-16H2,1-3H3,(H2,47,60)(H2,48,61)(H,50,53)(H,51,52)
• InChIKey: DJHRIMXECKVONP-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 232.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.86
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide?

The IUPAC name of 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide (CID 171794251) is 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide.

What is the SMILES notation for 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide?

The canonical SMILES for 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide is COc1cc(C)c(-c2cnc(NCc3c(F)cc(Cc4cc(-c5cnc(NCc6c(F)ccc7occc67)n6cc(C(N)=O)nc56)n(C)n4)c4c3CCO4)n3cc(C(N)=O)nc23)cn1.

What is the InChIKey of 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide?

The InChIKey is DJHRIMXECKVONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37F2N13O5/c1-21-10-37(62-3)49-14-26(21)29-17-52-43(58-19-33(39(47)60)54-41(29)58)51-16-28-25-7-9-64-38(25)22(12-32(28)46)11-23-13-35(57(2)56-23)30-18-53-44(59-20-34(40(48)61)55-42(30)59)50-15-27-24-6-8-63-36(24)5-4-31(27)45/h4-6,8,10,12-14,17-20H,7,9,11,15-16H2,1-3H3,(H2,47,60)(H2,48,61)(H,50,53)(H,51,52).

What are the key properties of 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide?

8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide has a molecular weight of 865.86 g/mol, XLogP of 5.52, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide is sourced from PubChem (CID 171794251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171794251 — identifiers, structure, computed properties (public domain)

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