4-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

C21H27N7O — CID 126910785

About 4-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

4-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (PubChem CID 126910785) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 4-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• PubChem CID: 126910785
• Molecular Formula: C21H27N7O
• Molecular Weight: 393.50 g/mol
• Exact Mass: 393.23
• IUPAC Name: 4-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• SMILES: CC(C)(C)c1ccc2nnc(C3CCN(c4ncnc5c4COCC5)CC3)n2n1
• InChI: InChI=1S/C21H27N7O/c1-21(2,3)17-4-5-18-24-25-19(28(18)26-17)14-6-9-27(10-7-14)20-15-12-29-11-8-16(15)22-13-23-20/h4-5,13-14H,6-12H2,1-3H3
• InChIKey: VJABMCUCPIHONY-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 81.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.50
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The IUPAC name of 4-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (CID 126910785) is 4-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

What is the SMILES notation for 4-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The canonical SMILES for 4-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is CC(C)(C)c1ccc2nnc(C3CCN(c4ncnc5c4COCC5)CC3)n2n1.

What is the InChIKey of 4-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The InChIKey is VJABMCUCPIHONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-21(2,3)17-4-5-18-24-25-19(28(18)26-17)14-6-9-27(10-7-14)20-15-12-29-11-8-16(15)22-13-23-20/h4-5,13-14H,6-12H2,1-3H3.

What are the key properties of 4-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

4-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine has a molecular weight of 393.50 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is sourced from PubChem (CID 126910785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).