2-bromo-4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)spiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-9-one

C28H27BrClF3N8O4 — CID 177162585

About 2-bromo-4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)spiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-9-one

2-bromo-4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)spiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-9-one (PubChem CID 177162585) has the molecular formula C28H27BrClF3N8O4 and a molecular weight of 711.93 g/mol. Its IUPAC name is 2-bromo-4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)spiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-9-one.

Molecular Properties

• Compound Name: 2-bromo-4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)spiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-9-one
• PubChem CID: 177162585
• Molecular Formula: C28H27BrClF3N8O4
• Molecular Weight: 711.93 g/mol
• Exact Mass: 710.10
• IUPAC Name: 2-bromo-4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)spiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-9-one
• SMILES: Cc1ncnc(C(=O)N2CCC3(CCCc4c3c(=O)n3nc(Br)nc3n4CC(O)Nc3ccc(C(F)(F)F)cc3Cl)CC2)c1O
• InChI: InChI=1S/C28H27BrClF3N8O4/c1-14-22(43)21(35-13-34-14)24(45)39-9-7-27(8-10-39)6-2-3-18-20(27)23(44)41-26(37-25(29)38-41)40(18)12-19(42)36-17-5-4-15(11-16(17)30)28(31,32)33/h4-5,11,13,19,36,42-43H,2-3,6-10,12H2,1H3
• InChIKey: WPMSCBRBQCLUPC-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 150.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.93
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 2-bromo-4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)spiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-9-one?

The IUPAC name of 2-bromo-4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)spiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-9-one (CID 177162585) is 2-bromo-4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)spiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-9-one.

What is the SMILES notation for 2-bromo-4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)spiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-9-one?

The canonical SMILES for 2-bromo-4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)spiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-9-one is Cc1ncnc(C(=O)N2CCC3(CCCc4c3c(=O)n3nc(Br)nc3n4CC(O)Nc3ccc(C(F)(F)F)cc3Cl)CC2)c1O.

What is the InChIKey of 2-bromo-4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)spiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-9-one?

The InChIKey is WPMSCBRBQCLUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrClF3N8O4/c1-14-22(43)21(35-13-34-14)24(45)39-9-7-27(8-10-39)6-2-3-18-20(27)23(44)41-26(37-25(29)38-41)40(18)12-19(42)36-17-5-4-15(11-16(17)30)28(31,32)33/h4-5,11,13,19,36,42-43H,2-3,6-10,12H2,1H3.

What are the key properties of 2-bromo-4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)spiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-9-one?

2-bromo-4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)spiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-9-one has a molecular weight of 711.93 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)spiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-9-one is sourced from PubChem (CID 177162585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).