3-phenyl-2-[2,2,2-trifluoro-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one

C27H21F3N8O2 — CID 90200264

IUPAC3-phenyl-2-[2,2,2-trifluoro-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESCOc1ccc(Cn2cnc3c(NC(c4nc5cccn5c(=O)n4-c4ccccc4)C(F)(F)F)ncnc32)cc1
InChIInChI=1S/C27H21F3N8O2/c1-40-19-11-9-17(10-12-19)14-36-16-33-21-23(31-15-32-24(21)36)35-22(27(28,29)30)25-34-20-8-5-13-37(20)26(39)38(25)18-6-3-2-4-7-18/h2-13,15-16,22H,14H2,1H3,(H,31,32,35)
InChIKeyUTCXIUJDVYNARG-UHFFFAOYSA-N
MW546.51 g/mol
LogP4.40
Rot. Bonds7

About 3-phenyl-2-[2,2,2-trifluoro-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one

3-phenyl-2-[2,2,2-trifluoro-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one (PubChem CID 90200264) has the molecular formula C27H21F3N8O2 and a molecular weight of 546.51 g/mol. Its IUPAC name is 3-phenyl-2-[2,2,2-trifluoro-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name3-phenyl-2-[2,2,2-trifluoro-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
PubChem CID90200264
Molecular FormulaC27H21F3N8O2
Molecular Weight546.51 g/mol
Exact Mass546.17
IUPAC Name3-phenyl-2-[2,2,2-trifluoro-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESCOc1ccc(Cn2cnc3c(NC(c4nc5cccn5c(=O)n4-c4ccccc4)C(F)(F)F)ncnc32)cc1
InChIInChI=1S/C27H21F3N8O2/c1-40-19-11-9-17(10-12-19)14-36-16-33-21-23(31-15-32-24(21)36)35-22(27(28,29)30)25-34-20-8-5-13-37(20)26(39)38(25)18-6-3-2-4-7-18/h2-13,15-16,22H,14H2,1H3,(H,31,32,35)
InChIKeyUTCXIUJDVYNARG-UHFFFAOYSA-N
XLogP4.40
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[2,2,2-trifluoro-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 3-phenyl-2-[2,2,2-trifluoro-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one (CID 90200264) is 3-phenyl-2-[2,2,2-trifluoro-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 3-phenyl-2-[2,2,2-trifluoro-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 3-phenyl-2-[2,2,2-trifluoro-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one is COc1ccc(Cn2cnc3c(NC(c4nc5cccn5c(=O)n4-c4ccccc4)C(F)(F)F)ncnc32)cc1.
What is the InChIKey of 3-phenyl-2-[2,2,2-trifluoro-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
The InChIKey is UTCXIUJDVYNARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N8O2/c1-40-19-11-9-17(10-12-19)14-36-16-33-21-23(31-15-32-24(21)36)35-22(27(28,29)30)25-34-20-8-5-13-37(20)26(39)38(25)18-6-3-2-4-7-18/h2-13,15-16,22H,14H2,1H3,(H,31,32,35).
What are the key properties of 3-phenyl-2-[2,2,2-trifluoro-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
3-phenyl-2-[2,2,2-trifluoro-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one has a molecular weight of 546.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[2,2,2-trifluoro-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 90200264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).