7-[2-hydroxy-2-[[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]ethyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3H-purine-2,6-dione

C22H19F3N8O4S — CID 146490107

About 7-[2-hydroxy-2-[[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]ethyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3H-purine-2,6-dione

7-[2-hydroxy-2-[[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]ethyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3H-purine-2,6-dione (PubChem CID 146490107) has the molecular formula C22H19F3N8O4S and a molecular weight of 548.51 g/mol. Its IUPAC name is 7-[2-hydroxy-2-[[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]ethyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3H-purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[2-hydroxy-2-[[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]ethyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3H-purine-2,6-dione
• PubChem CID: 146490107
• Molecular Formula: C22H19F3N8O4S
• Molecular Weight: 548.51 g/mol
• Exact Mass: 548.12
• IUPAC Name: 7-[2-hydroxy-2-[[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]ethyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3H-purine-2,6-dione
• SMILES: Cc1cc(Cn2c(=O)[nH]c3ncn(CC(O)Nc4csc(-c5cnc(C)c(C(F)(F)F)c5)n4)c3c2=O)no1
• InChI: InChI=1S/C22H19F3N8O4S/c1-10-3-13(31-37-10)6-33-20(35)17-18(30-21(33)36)27-9-32(17)7-16(34)28-15-8-38-19(29-15)12-4-14(22(23,24)25)11(2)26-5-12/h3-5,8-9,16,28,34H,6-7H2,1-2H3,(H,30,36)
• InChIKey: BFTFRVCXLYYENQ-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 156.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-2-[[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]ethyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3H-purine-2,6-dione?

The IUPAC name of 7-[2-hydroxy-2-[[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]ethyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3H-purine-2,6-dione (CID 146490107) is 7-[2-hydroxy-2-[[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]ethyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3H-purine-2,6-dione.

What is the SMILES notation for 7-[2-hydroxy-2-[[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]ethyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3H-purine-2,6-dione?

The canonical SMILES for 7-[2-hydroxy-2-[[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]ethyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3H-purine-2,6-dione is Cc1cc(Cn2c(=O)[nH]c3ncn(CC(O)Nc4csc(-c5cnc(C)c(C(F)(F)F)c5)n4)c3c2=O)no1.

What is the InChIKey of 7-[2-hydroxy-2-[[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]ethyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3H-purine-2,6-dione?

The InChIKey is BFTFRVCXLYYENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N8O4S/c1-10-3-13(31-37-10)6-33-20(35)17-18(30-21(33)36)27-9-32(17)7-16(34)28-15-8-38-19(29-15)12-4-14(22(23,24)25)11(2)26-5-12/h3-5,8-9,16,28,34H,6-7H2,1-2H3,(H,30,36).

What are the key properties of 7-[2-hydroxy-2-[[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]ethyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3H-purine-2,6-dione?

7-[2-hydroxy-2-[[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]ethyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3H-purine-2,6-dione has a molecular weight of 548.51 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-hydroxy-2-[[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]ethyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3H-purine-2,6-dione is sourced from PubChem (CID 146490107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).