6-[[10-hydroxy-7-[(2R)-4,4,4-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 139375465

About 6-[[10-hydroxy-7-[(2R)-4,4,4-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)-4,4,4-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 139375465) has the molecular formula C26H36F3N7O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is 6-[[10-hydroxy-7-[(2R)-4,4,4-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)-4,4,4-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: 139375465
• Molecular Formula: C26H36F3N7O3
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.28
• IUPAC Name: 6-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-one
• SMILES: C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2cnc3nc(N4CCN(C)CC4)ncc3c2=O)C2(CCCC2)C1
• InChI: InChI=1S/C26H36F3N7O3/c1-18(13-26(27,28)29)21(37)35-8-7-25(39,24(15-35)5-3-4-6-24)16-36-17-31-20-19(22(36)38)14-30-23(32-20)34-11-9-33(2)10-12-34/h14,17-18,39H,3-13,15-16H2,1-2H3/t18-,25?/m1/s1
• InChIKey: GOKGULIWHWIPKJ-YDONVPIESA-N
• XLogP: 2.05
• 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	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[10-hydroxy-7-[(2R)-4,4,4-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)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-one (CID 139375465) is 6-[[10-hydroxy-7-[(2R)-4,4,4-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)-4,4,4-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)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-one is C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2cnc3nc(N4CCN(C)CC4)ncc3c2=O)C2(CCCC2)C1.

What is the InChIKey of 6-[[10-hydroxy-7-[(2R)-4,4,4-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 GOKGULIWHWIPKJ-YDONVPIESA-N. The full InChI is InChI=1S/C26H36F3N7O3/c1-18(13-26(27,28)29)21(37)35-8-7-25(39,24(15-35)5-3-4-6-24)16-36-17-31-20-19(22(36)38)14-30-23(32-20)34-11-9-33(2)10-12-34/h14,17-18,39H,3-13,15-16H2,1-2H3/t18-,25?/m1/s1.

What are the key properties of 6-[[10-hydroxy-7-[(2R)-4,4,4-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)-4,4,4-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 2.05, 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)-4,4,4-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 139375465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).