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

C28H29FN8O2S — CID 146267652

About 2-[[2-ethyl-5-[4-[(3S)-oxolane-3-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-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267652) has the molecular formula C28H29FN8O2S and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[4-[(3S)-oxolane-3-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-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 146267652
• Molecular Formula: C28H29FN8O2S
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.21
• IUPAC Name: 2-[[2-ethyl-5-[4-[(3S)-oxolane-3-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)[C@H]4CCOC4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C28H29FN8O2S/c1-3-37-26(34(2)28-32-24(23(15-30)40-28)18-4-6-20(29)7-5-18)22-14-21(16-31-25(22)33-37)35-9-11-36(12-10-35)27(38)19-8-13-39-17-19/h4-7,14,16,19H,3,8-13,17H2,1-2H3/t19-/m0/s1
• InChIKey: AWIFQANGOVMGCK-IBGZPJMESA-N
• XLogP: 4.04
• TPSA: 103.41 Ų
• 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	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-5-[4-[(3S)-oxolane-3-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-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267652) is 2-[[2-ethyl-5-[4-[(3S)-oxolane-3-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-[(3S)-oxolane-3-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-[(3S)-oxolane-3-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)[C@H]4CCOC4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

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

The InChIKey is AWIFQANGOVMGCK-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29FN8O2S/c1-3-37-26(34(2)28-32-24(23(15-30)40-28)18-4-6-20(29)7-5-18)22-14-21(16-31-25(22)33-37)35-9-11-36(12-10-35)27(38)19-8-13-39-17-19/h4-7,14,16,19H,3,8-13,17H2,1-2H3/t19-/m0/s1.

What are the key properties of 2-[[2-ethyl-5-[4-[(3S)-oxolane-3-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-[(3S)-oxolane-3-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 560.66 g/mol, XLogP of 4.04, 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-[(3S)-oxolane-3-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 146267652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).