2-(1-adamantyl)-N-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide

C55H64F4N8O3 — CID 87786495

About 2-(1-adamantyl)-N-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide

2-(1-adamantyl)-N-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (PubChem CID 87786495) has the molecular formula C55H64F4N8O3 and a molecular weight of 961.16 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1-adamantyl)-N-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
• PubChem CID: 87786495
• Molecular Formula: C55H64F4N8O3
• Molecular Weight: 961.16 g/mol
• Exact Mass: 960.50
• IUPAC Name: 2-(1-adamantyl)-N-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
• SMILES: O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(Cc1ccc(F)c(C(F)(F)F)c1)C2.O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(Cc1ccc3c(c1)CCO3)C2
• InChI: InChI=1S/C28H34N4O2.C27H30F4N4O/c33-26(14-28-11-19-7-20(12-28)9-21(8-19)13-28)31-27-23-3-5-32(16-24(23)29-17-30-27)15-18-1-2-25-22(10-18)4-6-34-25;28-22-2-1-16(8-21(22)27(29,30)31)13-35-4-3-20-23(14-35)32-15-33-25(20)34-24(36)12-26-9-17-5-18(10-26)7-19(6-17)11-26/h1-2,10,17,19-21H,3-9,11-16H2,(H,29,30,31,33);1-2,8,15,17-19H,3-7,9-14H2,(H,32,33,34,36)
• InChIKey: GLVGUOBRKPWKGQ-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 125.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.16
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?

The IUPAC name of 2-(1-adamantyl)-N-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (CID 87786495) is 2-(1-adamantyl)-N-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.

What is the SMILES notation for 2-(1-adamantyl)-N-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?

The canonical SMILES for 2-(1-adamantyl)-N-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(Cc1ccc(F)c(C(F)(F)F)c1)C2.O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(Cc1ccc3c(c1)CCO3)C2.

What is the InChIKey of 2-(1-adamantyl)-N-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?

The InChIKey is GLVGUOBRKPWKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2.C27H30F4N4O/c33-26(14-28-11-19-7-20(12-28)9-21(8-19)13-28)31-27-23-3-5-32(16-24(23)29-17-30-27)15-18-1-2-25-22(10-18)4-6-34-25;28-22-2-1-16(8-21(22)27(29,30)31)13-35-4-3-20-23(14-35)32-15-33-25(20)34-24(36)12-26-9-17-5-18(10-26)7-19(6-17)11-26/h1-2,10,17,19-21H,3-9,11-16H2,(H,29,30,31,33);1-2,8,15,17-19H,3-7,9-14H2,(H,32,33,34,36).

What are the key properties of 2-(1-adamantyl)-N-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?

2-(1-adamantyl)-N-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide has a molecular weight of 961.16 g/mol, XLogP of 10.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-N-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 87786495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).