N-(4-piperazin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide

C26H27F3N8O — CID 118968949

IUPACN-(4-piperazin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1nccc(N2CCNCC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1CC2
InChIInChI=1S/C26H27F3N8O/c27-26(28,29)18-3-1-2-17(16-18)20-4-5-21-23(32-20)37(19-7-12-35(21)13-8-19)25(38)34-24-31-9-6-22(33-24)36-14-10-30-11-15-36/h1-6,9,16,19,30H,7-8,10-15H2,(H,31,33,34,38)
InChIKeyOYLQUTCCZQBUBQ-UHFFFAOYSA-N
MW524.55 g/mol
LogP3.99
Rot. Bonds3

About N-(4-piperazin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide

N-(4-piperazin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 118968949) has the molecular formula C26H27F3N8O and a molecular weight of 524.55 g/mol. Its IUPAC name is N-(4-piperazin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound NameN-(4-piperazin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID118968949
Molecular FormulaC26H27F3N8O
Molecular Weight524.55 g/mol
Exact Mass524.23
IUPAC NameN-(4-piperazin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1nccc(N2CCNCC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1CC2
InChIInChI=1S/C26H27F3N8O/c27-26(28,29)18-3-1-2-17(16-18)20-4-5-21-23(32-20)37(19-7-12-35(21)13-8-19)25(38)34-24-31-9-6-22(33-24)36-14-10-30-11-15-36/h1-6,9,16,19,30H,7-8,10-15H2,(H,31,33,34,38)
InChIKeyOYLQUTCCZQBUBQ-UHFFFAOYSA-N
XLogP3.99
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-piperazin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of N-(4-piperazin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 118968949) is N-(4-piperazin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for N-(4-piperazin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for N-(4-piperazin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide is O=C(Nc1nccc(N2CCNCC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1CC2.
What is the InChIKey of N-(4-piperazin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is OYLQUTCCZQBUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O/c27-26(28,29)18-3-1-2-17(16-18)20-4-5-21-23(32-20)37(19-7-12-35(21)13-8-19)25(38)34-24-31-9-6-22(33-24)36-14-10-30-11-15-36/h1-6,9,16,19,30H,7-8,10-15H2,(H,31,33,34,38).
What are the key properties of N-(4-piperazin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
N-(4-piperazin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 524.55 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-piperazin-1-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118968949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).