2-[(2-methylpropan-2-yl)oxy]-1-[(3S)-3-methyl-4-(5-spiro[11-oxa-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

C31H35N7O4 — CID 122621961

IUPAC2-[(2-methylpropan-2-yl)oxy]-1-[(3S)-3-methyl-4-(5-spiro[11-oxa-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
SMILESC[C@H]1CN(C(=O)COC(C)(C)C)CCN1c1ncc(-c2ccc3nc4n(c3n2)C2(COC4)COc3ccccc32)cn1
InChIInChI=1S/C31H35N7O4/c1-20-15-36(27(39)17-42-30(2,3)4)11-12-37(20)29-32-13-21(14-33-29)23-9-10-24-28(35-23)38-26(34-24)16-40-18-31(38)19-41-25-8-6-5-7-22(25)31/h5-10,13-14,20H,11-12,15-19H2,1-4H3/t20-,31?/m0/s1
InChIKeyWECORCDFOUJOFF-MFYZJFEASA-N
MW569.67 g/mol
LogP3.41
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxy]-1-[(3S)-3-methyl-4-(5-spiro[11-oxa-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-[(3S)-3-methyl-4-(5-spiro[11-oxa-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 122621961) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-1-[(3S)-3-methyl-4-(5-spiro[11-oxa-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 Name2-[(2-methylpropan-2-yl)oxy]-1-[(3S)-3-methyl-4-(5-spiro[11-oxa-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 CID122621961
Molecular FormulaC31H35N7O4
Molecular Weight569.67 g/mol
Exact Mass569.28
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-1-[(3S)-3-methyl-4-(5-spiro[11-oxa-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
SMILESC[C@H]1CN(C(=O)COC(C)(C)C)CCN1c1ncc(-c2ccc3nc4n(c3n2)C2(COC4)COc3ccccc32)cn1
InChIInChI=1S/C31H35N7O4/c1-20-15-36(27(39)17-42-30(2,3)4)11-12-37(20)29-32-13-21(14-33-29)23-9-10-24-28(35-23)38-26(34-24)16-40-18-31(38)19-41-25-8-6-5-7-22(25)31/h5-10,13-14,20H,11-12,15-19H2,1-4H3/t20-,31?/m0/s1
InChIKeyWECORCDFOUJOFF-MFYZJFEASA-N
XLogP3.41
TPSA107.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.67
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[(2-methylpropan-2-yl)oxy]-1-[(3S)-3-methyl-4-(5-spiro[11-oxa-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-1-[(3S)-3-methyl-4-(5-spiro[11-oxa-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-[(3S)-3-methyl-4-(5-spiro[11-oxa-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 122621961) is 2-[(2-methylpropan-2-yl)oxy]-1-[(3S)-3-methyl-4-(5-spiro[11-oxa-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-[(3S)-3-methyl-4-(5-spiro[11-oxa-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-[(3S)-3-methyl-4-(5-spiro[11-oxa-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(C(=O)COC(C)(C)C)CCN1c1ncc(-c2ccc3nc4n(c3n2)C2(COC4)COc3ccccc32)cn1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-1-[(3S)-3-methyl-4-(5-spiro[11-oxa-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 WECORCDFOUJOFF-MFYZJFEASA-N. The full InChI is InChI=1S/C31H35N7O4/c1-20-15-36(27(39)17-42-30(2,3)4)11-12-37(20)29-32-13-21(14-33-29)23-9-10-24-28(35-23)38-26(34-24)16-40-18-31(38)19-41-25-8-6-5-7-22(25)31/h5-10,13-14,20H,11-12,15-19H2,1-4H3/t20-,31?/m0/s1.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-1-[(3S)-3-methyl-4-(5-spiro[11-oxa-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-[(3S)-3-methyl-4-(5-spiro[11-oxa-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 569.67 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-1-[(3S)-3-methyl-4-(5-spiro[11-oxa-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 122621961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).