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

C25H34F3N7O3 — CID 139375466

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

6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 139375466) has the molecular formula C25H34F3N7O3 and a molecular weight of 537.59 g/mol. Its IUPAC name is 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrimido[4,5-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-(4-methylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-one
• PubChem CID: 139375466
• Molecular Formula: C25H34F3N7O3
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.27
• IUPAC Name: 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-one
• SMILES: CN1CCN(c2ncc3c(=O)n(CC4(O)CCN(C(=O)CCC(F)(F)F)CC45CCCC5)cnc3n2)CC1
• InChI: InChI=1S/C25H34F3N7O3/c1-32-10-12-33(13-11-32)22-29-14-18-20(31-22)30-17-35(21(18)37)16-24(38)8-9-34(15-23(24)5-2-3-6-23)19(36)4-7-25(26,27)28/h14,17,38H,2-13,15-16H2,1H3
• InChIKey: LGZQWVRYVYXTHP-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 107.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(4-methylpiperazin-1-yl)pyrimido[4,5-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-(4-methylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-one (CID 139375466) is 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrimido[4,5-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-(4-methylpiperazin-1-yl)pyrimido[4,5-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-(4-methylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-one is CN1CCN(c2ncc3c(=O)n(CC4(O)CCN(C(=O)CCC(F)(F)F)CC45CCCC5)cnc3n2)CC1.

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

The InChIKey is LGZQWVRYVYXTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N7O3/c1-32-10-12-33(13-11-32)22-29-14-18-20(31-22)30-17-35(21(18)37)16-24(38)8-9-34(15-23(24)5-2-3-6-23)19(36)4-7-25(26,27)28/h14,17,38H,2-13,15-16H2,1H3.

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

6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 537.59 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-(4-methylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 139375466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).