cyclobutyl-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

C20H27F3N4O4 — CID 155851298

IUPACcyclobutyl-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(NCCC2CCOC23CN(C(=O)C2CCC2)C3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c1-13-9-20-17(21-10-13)19-7-5-15-6-8-24-18(15)11-22(12-18)16(23)14-3-2-4-14;3-2(4,5)1(6)7/h9-10,14-15H,2-8,11-12H2,1H3,(H,19,20,21);(H,6,7)
InChIKeyGXMRQWOHUZCHBO-UHFFFAOYSA-N
MW444.45 g/mol
LogP2.64
Rot. Bonds5

About cyclobutyl-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

cyclobutyl-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155851298) has the molecular formula C20H27F3N4O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is cyclobutyl-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclobutyl-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155851298
Molecular FormulaC20H27F3N4O4
Molecular Weight444.45 g/mol
Exact Mass444.20
IUPAC Namecyclobutyl-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(NCCC2CCOC23CN(C(=O)C2CCC2)C3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c1-13-9-20-17(21-10-13)19-7-5-15-6-8-24-18(15)11-22(12-18)16(23)14-3-2-4-14;3-2(4,5)1(6)7/h9-10,14-15H,2-8,11-12H2,1H3,(H,19,20,21);(H,6,7)
InChIKeyGXMRQWOHUZCHBO-UHFFFAOYSA-N
XLogP2.64
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclobutyl-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155851298) is cyclobutyl-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclobutyl-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclobutyl-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cnc(NCCC2CCOC23CN(C(=O)C2CCC2)C3)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclobutyl-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GXMRQWOHUZCHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.C2HF3O2/c1-13-9-20-17(21-10-13)19-7-5-15-6-8-24-18(15)11-22(12-18)16(23)14-3-2-4-14;3-2(4,5)1(6)7/h9-10,14-15H,2-8,11-12H2,1H3,(H,19,20,21);(H,6,7).
What are the key properties of cyclobutyl-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
cyclobutyl-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).