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

C26H35F3N6O3 — CID 139375809

About 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrido[4,3-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)pyrido[4,3-d]pyrimidin-5-one (PubChem CID 139375809) has the molecular formula C26H35F3N6O3 and a molecular weight of 536.60 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)pyrido[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-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 139375809
• Molecular Formula: C26H35F3N6O3
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.27
• IUPAC Name: 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one
• SMILES: CN1CCN(c2ncc3c(=O)n(CC4(O)CCN(C(=O)CCC(F)(F)F)CC45CCCC5)ccc3n2)CC1
• InChI: InChI=1S/C26H35F3N6O3/c1-32-12-14-33(15-13-32)23-30-16-19-20(31-23)5-10-35(22(19)37)18-25(38)9-11-34(17-24(25)6-2-3-7-24)21(36)4-8-26(27,28)29/h5,10,16,38H,2-4,6-9,11-15,17-18H2,1H3
• InChIKey: JFNFNMADOPNTOL-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 94.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
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-(4-methylpiperazin-1-yl)pyrido[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-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one (CID 139375809) is 6-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrido[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-(4-methylpiperazin-1-yl)pyrido[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-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one is CN1CCN(c2ncc3c(=O)n(CC4(O)CCN(C(=O)CCC(F)(F)F)CC45CCCC5)ccc3n2)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)pyrido[4,3-d]pyrimidin-5-one?

The InChIKey is JFNFNMADOPNTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N6O3/c1-32-12-14-33(15-13-32)23-30-16-19-20(31-23)5-10-35(22(19)37)18-25(38)9-11-34(17-24(25)6-2-3-7-24)21(36)4-8-26(27,28)29/h5,10,16,38H,2-4,6-9,11-15,17-18H2,1H3.

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)pyrido[4,3-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)pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 536.60 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 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-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 139375809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).