N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

C21H31F3N6O4 — CID 155834164

About N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155834164) has the molecular formula C21H31F3N6O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155834164
• Molecular Formula: C21H31F3N6O4
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.24
• IUPAC Name: N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)c1cc(N2CC3(C2)OCCC3CCNC(=O)N2CCCC2)ncn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H30N6O2.C2HF3O2/c1-23(2)16-11-17(22-14-21-16)25-12-19(13-25)15(6-10-27-19)5-7-20-18(26)24-8-3-4-9-24;3-2(4,5)1(6)7/h11,14-15H,3-10,12-13H2,1-2H3,(H,20,26);(H,6,7)
• InChIKey: WFDOGJWFKJLYIS-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 155834164) is N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is CN(C)c1cc(N2CC3(C2)OCCC3CCNC(=O)N2CCCC2)ncn1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is WFDOGJWFKJLYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2.C2HF3O2/c1-23(2)16-11-17(22-14-21-16)25-12-19(13-25)15(6-10-27-19)5-7-20-18(26)24-8-3-4-9-24;3-2(4,5)1(6)7/h11,14-15H,3-10,12-13H2,1-2H3,(H,20,26);(H,6,7).

What are the key properties of N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?

N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 488.51 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).