cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

C21H27F3N4O4 — CID 155853346

About cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155853346) has the molecular formula C21H27F3N4O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155853346
• Molecular Formula: C21H27F3N4O4
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.20
• IUPAC Name: cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(C1=CCCCC1)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26N4O2.C2HF3O2/c24-17(16-5-2-1-3-6-16)23-13-19(14-23)8-7-15(12-25-19)11-22-18-20-9-4-10-21-18;3-2(4,5)1(6)7/h4-5,9-10,15H,1-3,6-8,11-14H2,(H,20,21,22);(H,6,7)
• InChIKey: VMCUMOCPICQEQL-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155853346) is cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1=CCCCC1)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is VMCUMOCPICQEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.C2HF3O2/c24-17(16-5-2-1-3-6-16)23-13-19(14-23)8-7-15(12-25-19)11-22-18-20-9-4-10-21-18;3-2(4,5)1(6)7/h4-5,9-10,15H,1-3,6-8,11-14H2,(H,20,21,22);(H,6,7).

What are the key properties of cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).