4-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxybutan-1-amine

C19H24F3N7OS — CID 58334393

About 4-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxybutan-1-amine

4-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxybutan-1-amine (PubChem CID 58334393) has the molecular formula C19H24F3N7OS and a molecular weight of 455.51 g/mol. Its IUPAC name is 4-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxybutan-1-amine.

Molecular Properties

• Compound Name: 4-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxybutan-1-amine
• PubChem CID: 58334393
• Molecular Formula: C19H24F3N7OS
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.17
• IUPAC Name: 4-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxybutan-1-amine
• SMILES: CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(OCCCCN)nc2s1
• InChI: InChI=1S/C19H24F3N7OS/c1-2-5-12-10-13-15(24-18(25-16(13)31-12)30-9-4-3-6-23)28-7-8-29-14(11-28)26-27-17(29)19(20,21)22/h10H,2-9,11,23H2,1H3
• InChIKey: PNEKDHCOQWSXML-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 94.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxybutan-1-amine?

The IUPAC name of 4-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxybutan-1-amine (CID 58334393) is 4-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxybutan-1-amine.

What is the SMILES notation for 4-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxybutan-1-amine?

The canonical SMILES for 4-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxybutan-1-amine is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(OCCCCN)nc2s1.

What is the InChIKey of 4-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxybutan-1-amine?

The InChIKey is PNEKDHCOQWSXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7OS/c1-2-5-12-10-13-15(24-18(25-16(13)31-12)30-9-4-3-6-23)28-7-8-29-14(11-28)26-27-17(29)19(20,21)22/h10H,2-9,11,23H2,1H3.

What are the key properties of 4-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxybutan-1-amine?

4-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxybutan-1-amine has a molecular weight of 455.51 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxybutan-1-amine is sourced from PubChem (CID 58334393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).