N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

C17H27F3N6O3 — CID 136574720

IUPACN-[(1,4-dimethylpiperazin-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C)C(CNc2nccc(N3CCOCC3)n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N6O.C2HF3O2/c1-19-5-6-20(2)13(12-19)11-17-15-16-4-3-14(18-15)21-7-9-22-10-8-21;3-2(4,5)1(6)7/h3-4,13H,5-12H2,1-2H3,(H,16,17,18);(H,6,7)
InChIKeyYAERYQBSEGCGPS-UHFFFAOYSA-N
MW420.44 g/mol
LogP0.60
Rot. Bonds4

About N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 136574720) has the molecular formula C17H27F3N6O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID136574720
Molecular FormulaC17H27F3N6O3
Molecular Weight420.44 g/mol
Exact Mass420.21
IUPAC NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C)C(CNc2nccc(N3CCOCC3)n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N6O.C2HF3O2/c1-19-5-6-20(2)13(12-19)11-17-15-16-4-3-14(18-15)21-7-9-22-10-8-21;3-2(4,5)1(6)7/h3-4,13H,5-12H2,1-2H3,(H,16,17,18);(H,6,7)
InChIKeyYAERYQBSEGCGPS-UHFFFAOYSA-N
XLogP0.60
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 136574720) is N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is CN1CCN(C)C(CNc2nccc(N3CCOCC3)n2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YAERYQBSEGCGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O.C2HF3O2/c1-19-5-6-20(2)13(12-19)11-17-15-16-4-3-14(18-15)21-7-9-22-10-8-21;3-2(4,5)1(6)7/h3-4,13H,5-12H2,1-2H3,(H,16,17,18);(H,6,7).
What are the key properties of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 420.44 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136574720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).