6-[[10-hydroxy-7-[(2R)-2,3,3-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-one

C26H36F3N7O3 — CID 162711678

About 6-[[10-hydroxy-7-[(2R)-2,3,3-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-one

6-[[10-hydroxy-7-[(2R)-2,3,3-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 162711678) has the molecular formula C26H36F3N7O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is 6-[[10-hydroxy-7-[(2R)-2,3,3-trifluoro-2-methylbutanoyl]-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-[(2R)-2,3,3-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-one
• PubChem CID: 162711678
• Molecular Formula: C26H36F3N7O3
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.28
• IUPAC Name: 6-[[10-hydroxy-7-[(2R)-2,3,3-trifluoro-2-methylbutanoyl]-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)[C@@](C)(F)C(C)(F)F)CC45CCCC5)cnc3n2)CC1
• InChI: InChI=1S/C26H36F3N7O3/c1-23(27,24(2,28)29)21(38)35-9-8-26(39,25(15-35)6-4-5-7-25)16-36-17-31-19-18(20(36)37)14-30-22(32-19)34-12-10-33(3)11-13-34/h14,17,39H,4-13,15-16H2,1-3H3/t23-,26?/m1/s1
• InChIKey: YFPUSVUMUKMHNM-GEPVFLLWSA-N
• XLogP: 1.85
• TPSA: 107.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[10-hydroxy-7-[(2R)-2,3,3-trifluoro-2-methylbutanoyl]-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-[(2R)-2,3,3-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-one (CID 162711678) is 6-[[10-hydroxy-7-[(2R)-2,3,3-trifluoro-2-methylbutanoyl]-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-[(2R)-2,3,3-trifluoro-2-methylbutanoyl]-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-[(2R)-2,3,3-trifluoro-2-methylbutanoyl]-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)[C@@](C)(F)C(C)(F)F)CC45CCCC5)cnc3n2)CC1.

What is the InChIKey of 6-[[10-hydroxy-7-[(2R)-2,3,3-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-one?

The InChIKey is YFPUSVUMUKMHNM-GEPVFLLWSA-N. The full InChI is InChI=1S/C26H36F3N7O3/c1-23(27,24(2,28)29)21(38)35-9-8-26(39,25(15-35)6-4-5-7-25)16-36-17-31-19-18(20(36)37)14-30-22(32-19)34-12-10-33(3)11-13-34/h14,17,39H,4-13,15-16H2,1-3H3/t23-,26?/m1/s1.

What are the key properties of 6-[[10-hydroxy-7-[(2R)-2,3,3-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-one?

6-[[10-hydroxy-7-[(2R)-2,3,3-trifluoro-2-methylbutanoyl]-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 551.61 g/mol, XLogP of 1.85, 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-[(2R)-2,3,3-trifluoro-2-methylbutanoyl]-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 162711678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).