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

C29H31FN8O2S — CID 146267653

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

2-[[2-ethyl-5-[4-(oxane-4-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267653) has the molecular formula C29H31FN8O2S and a molecular weight of 574.69 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[4-(oxane-4-carbonyl)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-(oxane-4-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 146267653
• Molecular Formula: C29H31FN8O2S
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.23
• IUPAC Name: 2-[[2-ethyl-5-[4-(oxane-4-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCn1nc2ncc(N3CCN(C(=O)C4CCOCC4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C29H31FN8O2S/c1-3-38-27(35(2)29-33-25(24(17-31)41-29)19-4-6-21(30)7-5-19)23-16-22(18-32-26(23)34-38)36-10-12-37(13-11-36)28(39)20-8-14-40-15-9-20/h4-7,16,18,20H,3,8-15H2,1-2H3
• InChIKey: ONIGTFMDMDEAGA-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 103.41 Ų
• 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	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-5-[4-(oxane-4-carbonyl)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-(oxane-4-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267653) is 2-[[2-ethyl-5-[4-(oxane-4-carbonyl)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-(oxane-4-carbonyl)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-(oxane-4-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCn1nc2ncc(N3CCN(C(=O)C4CCOCC4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

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

The InChIKey is ONIGTFMDMDEAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O2S/c1-3-38-27(35(2)29-33-25(24(17-31)41-29)19-4-6-21(30)7-5-19)23-16-22(18-32-26(23)34-38)36-10-12-37(13-11-36)28(39)20-8-14-40-15-9-20/h4-7,16,18,20H,3,8-15H2,1-2H3.

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

2-[[2-ethyl-5-[4-(oxane-4-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 574.69 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-5-[4-(oxane-4-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).