[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

C19H23F3N6O4 — CID 155830919

IUPAC[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C(=O)N2CCOCC2c2nccc(NC3CCC3)n2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.C2HF3O2/c1-22-8-6-13(21-22)17(24)23-9-10-25-11-14(23)16-18-7-5-15(20-16)19-12-3-2-4-12;3-2(4,5)1(6)7/h5-8,12,14H,2-4,9-11H2,1H3,(H,18,19,20);(H,6,7)
InChIKeyZTSWSNQMCIYUJT-UHFFFAOYSA-N
MW456.43 g/mol
LogP2.02
Rot. Bonds4

About [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155830919) has the molecular formula C19H23F3N6O4 and a molecular weight of 456.43 g/mol. Its IUPAC name is [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155830919
Molecular FormulaC19H23F3N6O4
Molecular Weight456.43 g/mol
Exact Mass456.17
IUPAC Name[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C(=O)N2CCOCC2c2nccc(NC3CCC3)n2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.C2HF3O2/c1-22-8-6-13(21-22)17(24)23-9-10-25-11-14(23)16-18-7-5-15(20-16)19-12-3-2-4-12;3-2(4,5)1(6)7/h5-8,12,14H,2-4,9-11H2,1H3,(H,18,19,20);(H,6,7)
InChIKeyZTSWSNQMCIYUJT-UHFFFAOYSA-N
XLogP2.02
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155830919) is [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is Cn1ccc(C(=O)N2CCOCC2c2nccc(NC3CCC3)n2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZTSWSNQMCIYUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2.C2HF3O2/c1-22-8-6-13(21-22)17(24)23-9-10-25-11-14(23)16-18-7-5-15(20-16)19-12-3-2-4-12;3-2(4,5)1(6)7/h5-8,12,14H,2-4,9-11H2,1H3,(H,18,19,20);(H,6,7).
What are the key properties of [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.43 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).