2-[[2-cyclopropyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile

C30H30FN9O2S — CID 158654815

About 2-[[2-cyclopropyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile

2-[[2-cyclopropyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 158654815) has the molecular formula C30H30FN9O2S and a molecular weight of 599.70 g/mol. Its IUPAC name is 2-[[2-cyclopropyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-cyclopropyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 158654815
• Molecular Formula: C30H30FN9O2S
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.22
• IUPAC Name: 2-[[2-cyclopropyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
• SMILES: Cc1ccc(-c2nc(N(C)c3c4cc(N5CC6(CN(C(=O)N7CC(O)C7)C6)C5)c(F)nc4nn3C3CC3)sc2C#N)cc1
• InChI: InChI=1S/C30H30FN9O2S/c1-17-3-5-18(6-4-17)24-23(10-32)43-28(33-24)36(2)27-21-9-22(25(31)34-26(21)35-40(27)19-7-8-19)38-13-30(14-38)15-39(16-30)29(42)37-11-20(41)12-37/h3-6,9,19-20,41H,7-8,11-16H2,1-2H3
• InChIKey: MWOVBUDTJDFICG-UHFFFAOYSA-N
• XLogP: 3.90
• 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	599.70
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclopropyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-cyclopropyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile (CID 158654815) is 2-[[2-cyclopropyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[2-cyclopropyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-cyclopropyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile is Cc1ccc(-c2nc(N(C)c3c4cc(N5CC6(CN(C(=O)N7CC(O)C7)C6)C5)c(F)nc4nn3C3CC3)sc2C#N)cc1.

What is the InChIKey of 2-[[2-cyclopropyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is MWOVBUDTJDFICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN9O2S/c1-17-3-5-18(6-4-17)24-23(10-32)43-28(33-24)36(2)27-21-9-22(25(31)34-26(21)35-40(27)19-7-8-19)38-13-30(14-38)15-39(16-30)29(42)37-11-20(41)12-37/h3-6,9,19-20,41H,7-8,11-16H2,1-2H3.

What are the key properties of 2-[[2-cyclopropyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?

2-[[2-cyclopropyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 599.70 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-cyclopropyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 158654815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).