N-(3-morpholin-4-ylpropyl)-2,6-dipyridin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid

C23H25F3N6O3 — CID 45488810

IUPACN-(3-morpholin-4-ylpropyl)-2,6-dipyridin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2cc(NCCCN3CCOCC3)nc(-c3ccccn3)n2)nc1
InChIInChI=1S/C21H24N6O.C2HF3O2/c1-3-8-22-17(6-1)19-16-20(24-10-5-11-27-12-14-28-15-13-27)26-21(25-19)18-7-2-4-9-23-18;3-2(4,5)1(6)7/h1-4,6-9,16H,5,10-15H2,(H,24,25,26);(H,6,7)
InChIKeyFQLSEARJCITXJN-UHFFFAOYSA-N
MW490.49 g/mol
LogP3.37
Rot. Bonds7

About N-(3-morpholin-4-ylpropyl)-2,6-dipyridin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid

N-(3-morpholin-4-ylpropyl)-2,6-dipyridin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 45488810) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-2,6-dipyridin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-2,6-dipyridin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID45488810
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC NameN-(3-morpholin-4-ylpropyl)-2,6-dipyridin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2cc(NCCCN3CCOCC3)nc(-c3ccccn3)n2)nc1
InChIInChI=1S/C21H24N6O.C2HF3O2/c1-3-8-22-17(6-1)19-16-20(24-10-5-11-27-12-14-28-15-13-27)26-21(25-19)18-7-2-4-9-23-18;3-2(4,5)1(6)7/h1-4,6-9,16H,5,10-15H2,(H,24,25,26);(H,6,7)
InChIKeyFQLSEARJCITXJN-UHFFFAOYSA-N
XLogP3.37
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-2,6-dipyridin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-2,6-dipyridin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 45488810) is N-(3-morpholin-4-ylpropyl)-2,6-dipyridin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-2,6-dipyridin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-2,6-dipyridin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(-c2cc(NCCCN3CCOCC3)nc(-c3ccccn3)n2)nc1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-2,6-dipyridin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is FQLSEARJCITXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O.C2HF3O2/c1-3-8-22-17(6-1)19-16-20(24-10-5-11-27-12-14-28-15-13-27)26-21(25-19)18-7-2-4-9-23-18;3-2(4,5)1(6)7/h1-4,6-9,16H,5,10-15H2,(H,24,25,26);(H,6,7).
What are the key properties of N-(3-morpholin-4-ylpropyl)-2,6-dipyridin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
N-(3-morpholin-4-ylpropyl)-2,6-dipyridin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 490.49 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-2,6-dipyridin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45488810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).