2-[[2-cyclopropyl-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

C28H29FN8O2S — CID 146267782

About 2-[[2-cyclopropyl-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-cyclopropyl-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 146267782) has the molecular formula C28H29FN8O2S and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[[2-cyclopropyl-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-cyclopropyl-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: 146267782
• Molecular Formula: C28H29FN8O2S
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.21
• IUPAC Name: 2-[[2-cyclopropyl-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: CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2cc(N3CCN(C(=O)C(C)(C)O)CC3)cnc2nn1C1CC1
• InChI: InChI=1S/C28H29FN8O2S/c1-28(2,39)26(38)36-12-10-35(11-13-36)20-14-21-24(31-16-20)33-37(19-8-9-19)25(21)34(3)27-32-23(22(15-30)40-27)17-4-6-18(29)7-5-17/h4-7,14,16,19,39H,8-13H2,1-3H3
• InChIKey: SERWQMKJTSTYRM-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 114.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclopropyl-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-cyclopropyl-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 146267782) is 2-[[2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2cc(N3CCN(C(=O)C(C)(C)O)CC3)cnc2nn1C1CC1.

What is the InChIKey of 2-[[2-cyclopropyl-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 SERWQMKJTSTYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O2S/c1-28(2,39)26(38)36-12-10-35(11-13-36)20-14-21-24(31-16-20)33-37(19-8-9-19)25(21)34(3)27-32-23(22(15-30)40-27)17-4-6-18(29)7-5-17/h4-7,14,16,19,39H,8-13H2,1-3H3.

What are the key properties of 2-[[2-cyclopropyl-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-cyclopropyl-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 560.66 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-cyclopropyl-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 146267782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).