2-[[2-ethyl-5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C27H29FN8O2S — CID 146267923

About 2-[[2-ethyl-5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267923) has the molecular formula C27H29FN8O2S and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-ethyl-5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 146267923
• Molecular Formula: C27H29FN8O2S
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.21
• IUPAC Name: 2-[[2-ethyl-5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCn1nc2ncc(N3CCN(C(=O)C(C)(C)O)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C27H29FN8O2S/c1-5-36-24(33(4)26-31-22(21(15-29)39-26)17-6-8-18(28)9-7-17)20-14-19(16-30-23(20)32-36)34-10-12-35(13-11-34)25(37)27(2,3)38/h6-9,14,16,38H,5,10-13H2,1-4H3
• InChIKey: ULHBEYFZMLTAOQ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 114.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-ethyl-5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267923) is 2-[[2-ethyl-5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[2-ethyl-5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-ethyl-5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCn1nc2ncc(N3CCN(C(=O)C(C)(C)O)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[2-ethyl-5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is ULHBEYFZMLTAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O2S/c1-5-36-24(33(4)26-31-22(21(15-29)39-26)17-6-8-18(28)9-7-17)20-14-19(16-30-23(20)32-36)34-10-12-35(13-11-34)25(37)27(2,3)38/h6-9,14,16,38H,5,10-13H2,1-4H3.

What are the key properties of 2-[[2-ethyl-5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[2-ethyl-5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 548.65 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).