N-[2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C20H16F3N5O2S — CID 58338018

About N-[2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

N-[2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 58338018) has the molecular formula C20H16F3N5O2S and a molecular weight of 447.44 g/mol. Its IUPAC name is N-[2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: N-[2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
• PubChem CID: 58338018
• Molecular Formula: C20H16F3N5O2S
• Molecular Weight: 447.44 g/mol
• Exact Mass: 447.10
• IUPAC Name: N-[2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
• SMILES: Cc1cc(Oc2cc(C(F)(F)F)ccn2)ccc1OCCNc1ncnc2scnc12
• InChI: InChI=1S/C20H16F3N5O2S/c1-12-8-14(30-16-9-13(4-5-24-16)20(21,22)23)2-3-15(12)29-7-6-25-18-17-19(27-10-26-18)31-11-28-17/h2-5,8-11H,6-7H2,1H3,(H,25,26,27)
• InChIKey: LOYGIDCPDUFAEL-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 82.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.44
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The IUPAC name of N-[2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 58338018) is N-[2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

What is the SMILES notation for N-[2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The canonical SMILES for N-[2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is Cc1cc(Oc2cc(C(F)(F)F)ccn2)ccc1OCCNc1ncnc2scnc12.

What is the InChIKey of N-[2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The InChIKey is LOYGIDCPDUFAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2S/c1-12-8-14(30-16-9-13(4-5-24-16)20(21,22)23)2-3-15(12)29-7-6-25-18-17-19(27-10-26-18)31-11-28-17/h2-5,8-11H,6-7H2,1H3,(H,25,26,27).

What are the key properties of N-[2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

N-[2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 447.44 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 58338018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).