dimethyl 2,2-dimethyl-3-oxobutanedioate;5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;methyl 2-[3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate

C70H65F4N31O9 — CID 157257876

About dimethyl 2,2-dimethyl-3-oxobutanedioate;5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;methyl 2-[3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate

dimethyl 2,2-dimethyl-3-oxobutanedioate;5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;methyl 2-[3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate (PubChem CID 157257876) has the molecular formula C70H65F4N31O9 and a molecular weight of 1560.49 g/mol. Its IUPAC name is dimethyl 2,2-dimethyl-3-oxobutanedioate;5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;methyl 2-[3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: dimethyl 2,2-dimethyl-3-oxobutanedioate;5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;methyl 2-[3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate
• PubChem CID: 157257876
• Molecular Formula: C70H65F4N31O9
• Molecular Weight: 1560.49 g/mol
• Exact Mass: 1559.55
• IUPAC Name: dimethyl 2,2-dimethyl-3-oxobutanedioate;5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;methyl 2-[3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate
• SMILES: CC1(C)C(=O)Nc2nc(-c3nn(Cc4ncccn4)c4ncc(F)cc34)nnc21.COC(=O)C(=O)C(C)(C)C(=O)OC.COC(=O)C(C)(C)c1nnc(-c2nn(Cc3ncccn3)c3ncc(F)cc23)[nH]c1=O.[H]/N=C(\CN)c1nn(Cc2ncccn2)c2ncc(F)cc12.[H]/N=C(\N)c1nn(Cc2ncccn2)c2ncc(F)cc12
• InChI: InChI=1S/C19H17FN8O3.C18H14FN9O.C13H12FN7.C12H10FN7.C8H12O5/c1-19(2,18(30)31-3)14-17(29)24-15(26-25-14)13-11-7-10(20)8-23-16(11)28(27-13)9-12-21-5-4-6-22-12;1-18(2)13-15(24-17(18)29)23-14(26-25-13)12-10-6-9(19)7-22-16(10)28(27-12)8-11-20-4-3-5-21-11;14-8-4-9-12(10(16)5-15)20-21(13(9)19-6-8)7-11-17-2-1-3-18-11;13-7-4-8-10(11(14)15)19-20(12(8)18-5-7)6-9-16-2-1-3-17-9;1-8(2,7(11)13-4)5(9)6(10)12-3/h4-8H,9H2,1-3H3,(H,24,26,29);3-7H,8H2,1-2H3,(H,23,24,26,29);1-4,6,16H,5,7,15H2;1-5H,6H2,(H3,14,15);1-4H3/b;;16-10+
• InChIKey: AXCIMOGXKZEFDU-JSTQFPAHSA-N
• XLogP: 3.85
• TPSA: 548.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 18
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1560.49
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-dimethyl-3-oxobutanedioate;5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;methyl 2-[3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate?

The IUPAC name of dimethyl 2,2-dimethyl-3-oxobutanedioate;5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;methyl 2-[3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate (CID 157257876) is dimethyl 2,2-dimethyl-3-oxobutanedioate;5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;methyl 2-[3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate.

What is the SMILES notation for dimethyl 2,2-dimethyl-3-oxobutanedioate;5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;methyl 2-[3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate?

The canonical SMILES for dimethyl 2,2-dimethyl-3-oxobutanedioate;5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;methyl 2-[3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate is CC1(C)C(=O)Nc2nc(-c3nn(Cc4ncccn4)c4ncc(F)cc34)nnc21.COC(=O)C(=O)C(C)(C)C(=O)OC.COC(=O)C(C)(C)c1nnc(-c2nn(Cc3ncccn3)c3ncc(F)cc23)[nH]c1=O.[H]/N=C(\CN)c1nn(Cc2ncccn2)c2ncc(F)cc12.[H]/N=C(\N)c1nn(Cc2ncccn2)c2ncc(F)cc12.

What is the InChIKey of dimethyl 2,2-dimethyl-3-oxobutanedioate;5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;methyl 2-[3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate?

The InChIKey is AXCIMOGXKZEFDU-JSTQFPAHSA-N. The full InChI is InChI=1S/C19H17FN8O3.C18H14FN9O.C13H12FN7.C12H10FN7.C8H12O5/c1-19(2,18(30)31-3)14-17(29)24-15(26-25-14)13-11-7-10(20)8-23-16(11)28(27-13)9-12-21-5-4-6-22-12;1-18(2)13-15(24-17(18)29)23-14(26-25-13)12-10-6-9(19)7-22-16(10)28(27-12)8-11-20-4-3-5-21-11;14-8-4-9-12(10(16)5-15)20-21(13(9)19-6-8)7-11-17-2-1-3-18-11;13-7-4-8-10(11(14)15)19-20(12(8)18-5-7)6-9-16-2-1-3-17-9;1-8(2,7(11)13-4)5(9)6(10)12-3/h4-8H,9H2,1-3H3,(H,24,26,29);3-7H,8H2,1-2H3,(H,23,24,26,29);1-4,6,16H,5,7,15H2;1-5H,6H2,(H3,14,15);1-4H3/b;;16-10+;;.

What are the key properties of dimethyl 2,2-dimethyl-3-oxobutanedioate;5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;methyl 2-[3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate?

dimethyl 2,2-dimethyl-3-oxobutanedioate;5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;methyl 2-[3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate has a molecular weight of 1560.49 g/mol, XLogP of 3.85, 18 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2,2-dimethyl-3-oxobutanedioate;5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridine-3-carboximidamide;3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;2-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;methyl 2-[3-[5-fluoro-1-(pyrimidin-2-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate is sourced from PubChem (CID 157257876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).