2-[[2-ethyl-6-fluoro-5-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile

C29H31FN8O2S — CID 157470109

About 2-[[2-ethyl-6-fluoro-5-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-6-fluoro-5-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 157470109) has the molecular formula C29H31FN8O2S and a molecular weight of 574.69 g/mol. Its IUPAC name is 2-[[2-ethyl-6-fluoro-5-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-ethyl-6-fluoro-5-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 157470109
• Molecular Formula: C29H31FN8O2S
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.23
• IUPAC Name: 2-[[2-ethyl-6-fluoro-5-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCn1nc2nc(F)c(N3CC4(CN(C(=O)C(C)(C)O)C4)C3)cc2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1
• InChI: InChI=1S/C29H31FN8O2S/c1-6-38-25(35(5)27-32-22(21(12-31)41-27)18-9-7-17(2)8-10-18)19-11-20(23(30)33-24(19)34-38)36-13-29(14-36)15-37(16-29)26(39)28(3,4)40/h7-11,40H,6,13-16H2,1-5H3
• InChIKey: XBZQEBLZSAQFNR-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 114.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-fluoro-5-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-ethyl-6-fluoro-5-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile (CID 157470109) is 2-[[2-ethyl-6-fluoro-5-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[2-ethyl-6-fluoro-5-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-ethyl-6-fluoro-5-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile is CCn1nc2nc(F)c(N3CC4(CN(C(=O)C(C)(C)O)C4)C3)cc2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1.

What is the InChIKey of 2-[[2-ethyl-6-fluoro-5-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is XBZQEBLZSAQFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O2S/c1-6-38-25(35(5)27-32-22(21(12-31)41-27)18-9-7-17(2)8-10-18)19-11-20(23(30)33-24(19)34-38)36-13-29(14-36)15-37(16-29)26(39)28(3,4)40/h7-11,40H,6,13-16H2,1-5H3.

What are the key properties of 2-[[2-ethyl-6-fluoro-5-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?

2-[[2-ethyl-6-fluoro-5-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 574.69 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-6-fluoro-5-[2-(2-hydroxy-2-methylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 157470109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).