2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C30H32FN9O2S — CID 146267913

About 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267913) has the molecular formula C30H32FN9O2S and a molecular weight of 601.71 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-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-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 146267913
• Molecular Formula: C30H32FN9O2S
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.24
• IUPAC Name: 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCn1nc2ncc(N3CCC4(CC3)CN(C(=O)N3CC(O)C3)C4)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C30H32FN9O2S/c1-3-40-27(36(2)28-34-25(24(13-32)43-28)19-4-6-20(31)7-5-19)23-12-21(14-33-26(23)35-40)37-10-8-30(9-11-37)17-39(18-30)29(42)38-15-22(41)16-38/h4-7,12,14,22,41H,3,8-11,15-18H2,1-2H3
• InChIKey: OTHVEQMZVHCQQH-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 117.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-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-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267913) is 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-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-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-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-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCn1nc2ncc(N3CCC4(CC3)CN(C(=O)N3CC(O)C3)C4)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is OTHVEQMZVHCQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN9O2S/c1-3-40-27(36(2)28-34-25(24(13-32)43-28)19-4-6-20(31)7-5-19)23-12-21(14-33-26(23)35-40)37-10-8-30(9-11-37)17-39(18-30)29(42)38-15-22(41)16-38/h4-7,12,14,22,41H,3,8-11,15-18H2,1-2H3.

What are the key properties of 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 601.71 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).