2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-pyrimidin-2-ylphenol;2,2,2-trifluoroacetic acid

C23H24F3N7O3 — CID 139536682

IUPAC2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-pyrimidin-2-ylphenol;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4ncccn4)cc3O)nn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N7O.C2HF3O2/c1-27-9-5-21(6-10-27)13-28(14-21)20-24-12-17(25-26-20)16-4-3-15(11-18(16)29)19-22-7-2-8-23-19;3-2(4,5)1(6)7/h2-4,7-8,11-12,29H,5-6,9-10,13-14H2,1H3;(H,6,7)
InChIKeyRUUKEZNHLWNXAZ-UHFFFAOYSA-N
MW503.49 g/mol
LogP2.87
Rot. Bonds3

About 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-pyrimidin-2-ylphenol;2,2,2-trifluoroacetic acid

2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-pyrimidin-2-ylphenol;2,2,2-trifluoroacetic acid (PubChem CID 139536682) has the molecular formula C23H24F3N7O3 and a molecular weight of 503.49 g/mol. Its IUPAC name is 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-pyrimidin-2-ylphenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-pyrimidin-2-ylphenol;2,2,2-trifluoroacetic acid
PubChem CID139536682
Molecular FormulaC23H24F3N7O3
Molecular Weight503.49 g/mol
Exact Mass503.19
IUPAC Name2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-pyrimidin-2-ylphenol;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4ncccn4)cc3O)nn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N7O.C2HF3O2/c1-27-9-5-21(6-10-27)13-28(14-21)20-24-12-17(25-26-20)16-4-3-15(11-18(16)29)19-22-7-2-8-23-19;3-2(4,5)1(6)7/h2-4,7-8,11-12,29H,5-6,9-10,13-14H2,1H3;(H,6,7)
InChIKeyRUUKEZNHLWNXAZ-UHFFFAOYSA-N
XLogP2.87
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-pyrimidin-2-ylphenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-pyrimidin-2-ylphenol;2,2,2-trifluoroacetic acid (CID 139536682) is 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-pyrimidin-2-ylphenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-pyrimidin-2-ylphenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-pyrimidin-2-ylphenol;2,2,2-trifluoroacetic acid is CN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4ncccn4)cc3O)nn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-pyrimidin-2-ylphenol;2,2,2-trifluoroacetic acid?
The InChIKey is RUUKEZNHLWNXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O.C2HF3O2/c1-27-9-5-21(6-10-27)13-28(14-21)20-24-12-17(25-26-20)16-4-3-15(11-18(16)29)19-22-7-2-8-23-19;3-2(4,5)1(6)7/h2-4,7-8,11-12,29H,5-6,9-10,13-14H2,1H3;(H,6,7).
What are the key properties of 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-pyrimidin-2-ylphenol;2,2,2-trifluoroacetic acid?
2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-pyrimidin-2-ylphenol;2,2,2-trifluoroacetic acid has a molecular weight of 503.49 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-pyrimidin-2-ylphenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139536682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).