2-[[1-(7H-purin-6-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C18H21N7O — CID 126864788

About 2-[[1-(7H-purin-6-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[[1-(7H-purin-6-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126864788) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[[1-(7H-purin-6-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[[1-(7H-purin-6-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
• PubChem CID: 126864788
• Molecular Formula: C18H21N7O
• Molecular Weight: 351.41 g/mol
• Exact Mass: 351.18
• IUPAC Name: 2-[[1-(7H-purin-6-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
• SMILES: O=c1cc2c(nn1CC1CCN(c3ncnc4nc[nH]c34)CC1)CCC2
• InChI: InChI=1S/C18H21N7O/c26-15-8-13-2-1-3-14(13)23-25(15)9-12-4-6-24(7-5-12)18-16-17(20-10-19-16)21-11-22-18/h8,10-12H,1-7,9H2,(H,19,20,21,22)
• InChIKey: HPFPJDVIUIFXPE-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.41
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(7H-purin-6-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?

The IUPAC name of 2-[[1-(7H-purin-6-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126864788) is 2-[[1-(7H-purin-6-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

What is the SMILES notation for 2-[[1-(7H-purin-6-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?

The canonical SMILES for 2-[[1-(7H-purin-6-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1CC1CCN(c3ncnc4nc[nH]c34)CC1)CCC2.

What is the InChIKey of 2-[[1-(7H-purin-6-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?

The InChIKey is HPFPJDVIUIFXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c26-15-8-13-2-1-3-14(13)23-25(15)9-12-4-6-24(7-5-12)18-16-17(20-10-19-16)21-11-22-18/h8,10-12H,1-7,9H2,(H,19,20,21,22).

What are the key properties of 2-[[1-(7H-purin-6-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?

2-[[1-(7H-purin-6-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 351.41 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(7H-purin-6-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126864788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).