3-[(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)amino]cyclobutan-1-ol

C25H24N6O2 — CID 135164420

IUPAC3-[(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)amino]cyclobutan-1-ol
SMILESOC1CC(Nc2ncc(-c3ccc4nc5n(c4n3)C3(CCC5)COc4ccccc43)cn2)C1
InChIInChI=1S/C25H24N6O2/c32-17-10-16(11-17)28-24-26-12-15(13-27-24)19-7-8-20-23(30-19)31-22(29-20)6-3-9-25(31)14-33-21-5-2-1-4-18(21)25/h1-2,4-5,7-8,12-13,16-17,32H,3,6,9-11,14H2,(H,26,27,28)
InChIKeyOQRAXJJYNFDFHP-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.30
Rot. Bonds3

About 3-[(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)amino]cyclobutan-1-ol

3-[(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)amino]cyclobutan-1-ol (PubChem CID 135164420) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 3-[(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)amino]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[(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)amino]cyclobutan-1-ol
PubChem CID135164420
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name3-[(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)amino]cyclobutan-1-ol
SMILESOC1CC(Nc2ncc(-c3ccc4nc5n(c4n3)C3(CCC5)COc4ccccc43)cn2)C1
InChIInChI=1S/C25H24N6O2/c32-17-10-16(11-17)28-24-26-12-15(13-27-24)19-7-8-20-23(30-19)31-22(29-20)6-3-9-25(31)14-33-21-5-2-1-4-18(21)25/h1-2,4-5,7-8,12-13,16-17,32H,3,6,9-11,14H2,(H,26,27,28)
InChIKeyOQRAXJJYNFDFHP-UHFFFAOYSA-N
XLogP3.30
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(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)amino]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(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)amino]cyclobutan-1-ol?
The IUPAC name of 3-[(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)amino]cyclobutan-1-ol (CID 135164420) is 3-[(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)amino]cyclobutan-1-ol.
What is the SMILES notation for 3-[(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)amino]cyclobutan-1-ol?
The canonical SMILES for 3-[(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)amino]cyclobutan-1-ol is OC1CC(Nc2ncc(-c3ccc4nc5n(c4n3)C3(CCC5)COc4ccccc43)cn2)C1.
What is the InChIKey of 3-[(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)amino]cyclobutan-1-ol?
The InChIKey is OQRAXJJYNFDFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c32-17-10-16(11-17)28-24-26-12-15(13-27-24)19-7-8-20-23(30-19)31-22(29-20)6-3-9-25(31)14-33-21-5-2-1-4-18(21)25/h1-2,4-5,7-8,12-13,16-17,32H,3,6,9-11,14H2,(H,26,27,28).
What are the key properties of 3-[(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)amino]cyclobutan-1-ol?
3-[(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)amino]cyclobutan-1-ol has a molecular weight of 440.51 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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)amino]cyclobutan-1-ol is sourced from PubChem (CID 135164420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).