1-[[4-butanoyl-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

C23H26N8O2 — CID 157092373

About 1-[[4-butanoyl-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

1-[[4-butanoyl-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (PubChem CID 157092373) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-[[4-butanoyl-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[4-butanoyl-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
• PubChem CID: 157092373
• Molecular Formula: C23H26N8O2
• Molecular Weight: 446.52 g/mol
• Exact Mass: 446.22
• IUPAC Name: 1-[[4-butanoyl-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
• SMILES: CCCC(=O)c1nc(OCC2(C#N)CC2)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
• InChI: InChI=1S/C23H26N8O2/c1-2-4-17(32)20-26-21(28-22(27-20)33-14-23(13-24)8-9-23)31-11-6-15(7-12-31)18-16-5-3-10-25-19(16)30-29-18/h3,5,10,15H,2,4,6-9,11-12,14H2,1H3,(H,25,29,30)
• InChIKey: AEUREODMNFBOOZ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 133.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.52
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[4-butanoyl-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[4-butanoyl-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (CID 157092373) is 1-[[4-butanoyl-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[4-butanoyl-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[4-butanoyl-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is CCCC(=O)c1nc(OCC2(C#N)CC2)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1.

What is the InChIKey of 1-[[4-butanoyl-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

The InChIKey is AEUREODMNFBOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-2-4-17(32)20-26-21(28-22(27-20)33-14-23(13-24)8-9-23)31-11-6-15(7-12-31)18-16-5-3-10-25-19(16)30-29-18/h3,5,10,15H,2,4,6-9,11-12,14H2,1H3,(H,25,29,30).

What are the key properties of 1-[[4-butanoyl-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

1-[[4-butanoyl-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile has a molecular weight of 446.52 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-butanoyl-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 157092373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).