2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone

C32H37N7O3 — CID 135164433

About 2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone

2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone (PubChem CID 135164433) has the molecular formula C32H37N7O3 and a molecular weight of 567.69 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
• PubChem CID: 135164433
• Molecular Formula: C32H37N7O3
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.30
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
• SMILES: C[C@H]1CN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCC5)COc4ccccc43)cn2)CCN1C(=O)COC(C)(C)C
• InChI: InChI=1S/C32H37N7O3/c1-21-18-37(14-15-38(21)28(40)19-42-31(2,3)4)30-33-16-22(17-34-30)24-11-12-25-29(36-24)39-27(35-25)10-7-13-32(39)20-41-26-9-6-5-8-23(26)32/h5-6,8-9,11-12,16-17,21H,7,10,13-15,18-20H2,1-4H3/t21-,32?/m0/s1
• InChIKey: NOJBEENKKGHTNO-GIFGLUKTSA-N
• XLogP: 4.21
• TPSA: 98.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone (CID 135164433) is 2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone is C[C@H]1CN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCC5)COc4ccccc43)cn2)CCN1C(=O)COC(C)(C)C.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?

The InChIKey is NOJBEENKKGHTNO-GIFGLUKTSA-N. The full InChI is InChI=1S/C32H37N7O3/c1-21-18-37(14-15-38(21)28(40)19-42-31(2,3)4)30-33-16-22(17-34-30)24-11-12-25-29(36-24)39-27(35-25)10-7-13-32(39)20-41-26-9-6-5-8-23(26)32/h5-6,8-9,11-12,16-17,21H,7,10,13-15,18-20H2,1-4H3/t21-,32?/m0/s1.

What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?

2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone has a molecular weight of 567.69 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-(5-spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 135164433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).