2-[1-(5-pyridin-2-ylpyrimidin-2-yl)spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanylethanol

C21H20N4O2S — CID 129295576

IUPAC2-[1-(5-pyridin-2-ylpyrimidin-2-yl)spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanylethanol
SMILESOCCSc1ccc2c(c1)N(c1ncc(-c3ccccn3)cn1)CC21COC1
InChIInChI=1S/C21H20N4O2S/c26-7-8-28-16-4-5-17-19(9-16)25(12-21(17)13-27-14-21)20-23-10-15(11-24-20)18-3-1-2-6-22-18/h1-6,9-11,26H,7-8,12-14H2
InChIKeyVZHNFAYRHHMHEY-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.04
Rot. Bonds5

About 2-[1-(5-pyridin-2-ylpyrimidin-2-yl)spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanylethanol

2-[1-(5-pyridin-2-ylpyrimidin-2-yl)spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanylethanol (PubChem CID 129295576) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[1-(5-pyridin-2-ylpyrimidin-2-yl)spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanylethanol.

Molecular Properties

Compound Name2-[1-(5-pyridin-2-ylpyrimidin-2-yl)spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanylethanol
PubChem CID129295576
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-[1-(5-pyridin-2-ylpyrimidin-2-yl)spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanylethanol
SMILESOCCSc1ccc2c(c1)N(c1ncc(-c3ccccn3)cn1)CC21COC1
InChIInChI=1S/C21H20N4O2S/c26-7-8-28-16-4-5-17-19(9-16)25(12-21(17)13-27-14-21)20-23-10-15(11-24-20)18-3-1-2-6-22-18/h1-6,9-11,26H,7-8,12-14H2
InChIKeyVZHNFAYRHHMHEY-UHFFFAOYSA-N
XLogP3.04
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-pyridin-2-ylpyrimidin-2-yl)spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanylethanol?
The IUPAC name of 2-[1-(5-pyridin-2-ylpyrimidin-2-yl)spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanylethanol (CID 129295576) is 2-[1-(5-pyridin-2-ylpyrimidin-2-yl)spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanylethanol.
What is the SMILES notation for 2-[1-(5-pyridin-2-ylpyrimidin-2-yl)spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanylethanol?
The canonical SMILES for 2-[1-(5-pyridin-2-ylpyrimidin-2-yl)spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanylethanol is OCCSc1ccc2c(c1)N(c1ncc(-c3ccccn3)cn1)CC21COC1.
What is the InChIKey of 2-[1-(5-pyridin-2-ylpyrimidin-2-yl)spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanylethanol?
The InChIKey is VZHNFAYRHHMHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c26-7-8-28-16-4-5-17-19(9-16)25(12-21(17)13-27-14-21)20-23-10-15(11-24-20)18-3-1-2-6-22-18/h1-6,9-11,26H,7-8,12-14H2.
What are the key properties of 2-[1-(5-pyridin-2-ylpyrimidin-2-yl)spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanylethanol?
2-[1-(5-pyridin-2-ylpyrimidin-2-yl)spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanylethanol has a molecular weight of 392.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-pyridin-2-ylpyrimidin-2-yl)spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanylethanol is sourced from PubChem (CID 129295576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).