2-[[2-ethyl-6-methyl-5-[2-(oxolane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C30H31FN8O2S — CID 154977949

About 2-[[2-ethyl-6-methyl-5-[2-(oxolane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-6-methyl-5-[2-(oxolane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 154977949) has the molecular formula C30H31FN8O2S and a molecular weight of 586.70 g/mol. Its IUPAC name is 2-[[2-ethyl-6-methyl-5-[2-(oxolane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-ethyl-6-methyl-5-[2-(oxolane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 154977949
• Molecular Formula: C30H31FN8O2S
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.23
• IUPAC Name: 2-[[2-ethyl-6-methyl-5-[2-(oxolane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCn1nc2nc(C)c(N3CC4(CN(C(=O)C5CCOC5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C30H31FN8O2S/c1-4-39-27(36(3)29-34-25(24(12-32)42-29)19-5-7-21(31)8-6-19)22-11-23(18(2)33-26(22)35-39)37-14-30(15-37)16-38(17-30)28(40)20-9-10-41-13-20/h5-8,11,20H,4,9-10,13-17H2,1-3H3
• InChIKey: SJTOFFJAQIHDLE-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 103.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-methyl-5-[2-(oxolane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-ethyl-6-methyl-5-[2-(oxolane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 154977949) is 2-[[2-ethyl-6-methyl-5-[2-(oxolane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-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-6-methyl-5-[2-(oxolane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-ethyl-6-methyl-5-[2-(oxolane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCn1nc2nc(C)c(N3CC4(CN(C(=O)C5CCOC5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[2-ethyl-6-methyl-5-[2-(oxolane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is SJTOFFJAQIHDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8O2S/c1-4-39-27(36(3)29-34-25(24(12-32)42-29)19-5-7-21(31)8-6-19)22-11-23(18(2)33-26(22)35-39)37-14-30(15-37)16-38(17-30)28(40)20-9-10-41-13-20/h5-8,11,20H,4,9-10,13-17H2,1-3H3.

What are the key properties of 2-[[2-ethyl-6-methyl-5-[2-(oxolane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[2-ethyl-6-methyl-5-[2-(oxolane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 586.70 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-6-methyl-5-[2-(oxolane-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 154977949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).