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

C21H25F3N6O4 — CID 155834922

IUPAC(5-methylpyrazin-2-yl)-[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)c2cnc(C)cn2)C3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O2.C2HF3O2/c1-13-7-23-18(24-8-13)20-5-3-15-4-6-27-19(15)11-25(12-19)17(26)16-10-21-14(2)9-22-16;3-2(4,5)1(6)7/h7-10,15H,3-6,11-12H2,1-2H3,(H,20,23,24);(H,6,7)
InChIKeyQXTFPQMWVCRJQQ-UHFFFAOYSA-N
MW482.46 g/mol
LogP2.25
Rot. Bonds5

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

(5-methylpyrazin-2-yl)-[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 155834922) has the molecular formula C21H25F3N6O4 and a molecular weight of 482.46 g/mol. Its IUPAC name is (5-methylpyrazin-2-yl)-[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 Name(5-methylpyrazin-2-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155834922
Molecular FormulaC21H25F3N6O4
Molecular Weight482.46 g/mol
Exact Mass482.19
IUPAC Name(5-methylpyrazin-2-yl)-[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)c2cnc(C)cn2)C3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O2.C2HF3O2/c1-13-7-23-18(24-8-13)20-5-3-15-4-6-27-19(15)11-25(12-19)17(26)16-10-21-14(2)9-22-16;3-2(4,5)1(6)7/h7-10,15H,3-6,11-12H2,1-2H3,(H,20,23,24);(H,6,7)
InChIKeyQXTFPQMWVCRJQQ-UHFFFAOYSA-N
XLogP2.25
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (5-methylpyrazin-2-yl)-[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 (5-methylpyrazin-2-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155834922) is (5-methylpyrazin-2-yl)-[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 (5-methylpyrazin-2-yl)-[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 (5-methylpyrazin-2-yl)-[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)c2cnc(C)cn2)C3)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (5-methylpyrazin-2-yl)-[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 QXTFPQMWVCRJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2.C2HF3O2/c1-13-7-23-18(24-8-13)20-5-3-15-4-6-27-19(15)11-25(12-19)17(26)16-10-21-14(2)9-22-16;3-2(4,5)1(6)7/h7-10,15H,3-6,11-12H2,1-2H3,(H,20,23,24);(H,6,7).
What are the key properties of (5-methylpyrazin-2-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
(5-methylpyrazin-2-yl)-[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 482.46 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylpyrazin-2-yl)-[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 155834922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).