N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

C21H29F3N6O3 — CID 155862473

About N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155862473) has the molecular formula C21H29F3N6O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 155862473
• Molecular Formula: C21H29F3N6O3
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.23
• IUPAC Name: N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Cc1cnc(NCCC2CCOC23CN(Cc2cc(C)nn2C)C3)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H28N6O.C2HF3O2/c1-14-9-21-18(22-10-14)20-6-4-16-5-7-26-19(16)12-25(13-19)11-17-8-15(2)23-24(17)3;3-2(4,5)1(6)7/h8-10,16H,4-7,11-13H2,1-3H3,(H,20,21,22);(H,6,7)
• InChIKey: JAQMTPWRZGQNHB-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.50
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 155862473) is N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1cnc(NCCC2CCOC23CN(Cc2cc(C)nn2C)C3)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is JAQMTPWRZGQNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O.C2HF3O2/c1-14-9-21-18(22-10-14)20-6-4-16-5-7-26-19(16)12-25(13-19)11-17-8-15(2)23-24(17)3;3-2(4,5)1(6)7/h8-10,16H,4-7,11-13H2,1-3H3,(H,20,21,22);(H,6,7).

What are the key properties of N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?

N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 470.50 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).