6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-piperazin-1-ylpyrido[4,3-d]pyrimidin-5-one

C25H33F3N6O3 — CID 139375385

About 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-piperazin-1-ylpyrido[4,3-d]pyrimidin-5-one

6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-piperazin-1-ylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 139375385) has the molecular formula C25H33F3N6O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-piperazin-1-ylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-piperazin-1-ylpyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 139375385
• Molecular Formula: C25H33F3N6O3
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.26
• IUPAC Name: 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-piperazin-1-ylpyrido[4,3-d]pyrimidin-5-one
• SMILES: O=C(CCC(F)(F)F)N1CCC(O)(Cn2ccc3nc(N4CCNCC4)ncc3c2=O)C2(CCCC2)C1
• InChI: InChI=1S/C25H33F3N6O3/c26-25(27,28)7-3-20(35)33-12-8-24(37,23(16-33)5-1-2-6-23)17-34-11-4-19-18(21(34)36)15-30-22(31-19)32-13-9-29-10-14-32/h4,11,15,29,37H,1-3,5-10,12-14,16-17H2
• InChIKey: AYGHUPDFHUWWOK-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-piperazin-1-ylpyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-piperazin-1-ylpyrido[4,3-d]pyrimidin-5-one (CID 139375385) is 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-piperazin-1-ylpyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-piperazin-1-ylpyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-piperazin-1-ylpyrido[4,3-d]pyrimidin-5-one is O=C(CCC(F)(F)F)N1CCC(O)(Cn2ccc3nc(N4CCNCC4)ncc3c2=O)C2(CCCC2)C1.

What is the InChIKey of 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-piperazin-1-ylpyrido[4,3-d]pyrimidin-5-one?

The InChIKey is AYGHUPDFHUWWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O3/c26-25(27,28)7-3-20(35)33-12-8-24(37,23(16-33)5-1-2-6-23)17-34-11-4-19-18(21(34)36)15-30-22(31-19)32-13-9-29-10-14-32/h4,11,15,29,37H,1-3,5-10,12-14,16-17H2.

What are the key properties of 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-piperazin-1-ylpyrido[4,3-d]pyrimidin-5-one?

6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-piperazin-1-ylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 522.57 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-piperazin-1-ylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 139375385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).