ethane;3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C23H36N6OS — CID 178107581

About ethane;3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole

ethane;3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 178107581) has the molecular formula C23H36N6OS and a molecular weight of 444.65 g/mol. Its IUPAC name is ethane;3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

• Compound Name: ethane;3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• PubChem CID: 178107581
• Molecular Formula: C23H36N6OS
• Molecular Weight: 444.65 g/mol
• Exact Mass: 444.27
• IUPAC Name: ethane;3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• SMILES: CC.CC.CSc1nc(-c2noc3c2CCCC3)nc2c1cnn2CC1CCCN1C
• InChI: InChI=1S/C19H24N6OS.2C2H6/c1-24-9-5-6-12(24)11-25-18-14(10-20-25)19(27-2)22-17(21-18)16-13-7-3-4-8-15(13)26-23-16;2*1-2/h10,12H,3-9,11H2,1-2H3;2*1-2H3
• InChIKey: XDUBRUYNLPYHOY-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 72.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.65
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole?

The IUPAC name of ethane;3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 178107581) is ethane;3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

What is the SMILES notation for ethane;3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole?

The canonical SMILES for ethane;3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole is CC.CC.CSc1nc(-c2noc3c2CCCC3)nc2c1cnn2CC1CCCN1C.

What is the InChIKey of ethane;3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole?

The InChIKey is XDUBRUYNLPYHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS.2C2H6/c1-24-9-5-6-12(24)11-25-18-14(10-20-25)19(27-2)22-17(21-18)16-13-7-3-4-8-15(13)26-23-16;2*1-2/h10,12H,3-9,11H2,1-2H3;2*1-2H3.

What are the key properties of ethane;3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole?

ethane;3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 444.65 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 178107581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).