N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate

C₅₂H₅₄Cl₃N₁₅O₈S — CID 158780510

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate (PubChem CID 158780510) has the molecular formula C₅₂H₅₄Cl₃N₁₅O₈S and a molecular weight of 1155.53 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate.

Molecular Properties

• Compound Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
• PubChem CID: 158780510
• Molecular Formula: C₅₂H₅₄Cl₃N₁₅O₈S
• Molecular Weight: 1155.53 g/mol
• Exact Mass: 1153.31
• IUPAC Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
• SMILES: C.C.COC(=O)c1ccnc(COS(C)(=O)=O)c1.COC(=O)c1ccnc(Cn2ncc3cc(Cl)cnc32)c1.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cn2ncc3cc(Cl)cnc32)c1.Clc1cnc2[nH]ncc2c1
• InChI: InChI=1S/C21H20ClN7O.C14H11ClN4O2.C9H11NO5S.C6H4ClN3.2CH4/c1-12-5-19(23)28-13(2)18(12)10-26-21(30)14-3-4-24-17(7-14)11-29-20-15(8-27-29)6-16(22)9-25-20;1-21-14(20)9-2-3-16-12(5-9)8-19-13-10(6-18-19)4-11(15)7-17-13;1-14-9(11)7-3-4-10-8(5-7)6-15-16(2,12)13;7-5-1-4-2-9-10-6(4)8-3-5;;/h3-9H,10-11H2,1-2H3,(H2,23,28)(H,26,30);2-7H,8H2,1H3;3-5H,6H2,1-2H3;1-3H,(H,8,9,10);2*1H4
• InChIKey: IRACTYJZAOSTJV-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 305.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.53
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate?

The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate (CID 158780510) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate.

What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate?

The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate is C.C.COC(=O)c1ccnc(COS(C)(=O)=O)c1.COC(=O)c1ccnc(Cn2ncc3cc(Cl)cnc32)c1.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cn2ncc3cc(Cl)cnc32)c1.Clc1cnc2[nH]ncc2c1.

What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate?

The InChIKey is IRACTYJZAOSTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O.C14H11ClN4O2.C9H11NO5S.C6H4ClN3.2CH4/c1-12-5-19(23)28-13(2)18(12)10-26-21(30)14-3-4-24-17(7-14)11-29-20-15(8-27-29)6-16(22)9-25-20;1-21-14(20)9-2-3-16-12(5-9)8-19-13-10(6-18-19)4-11(15)7-17-13;1-14-9(11)7-3-4-10-8(5-7)6-15-16(2,12)13;7-5-1-4-2-9-10-6(4)8-3-5;;/h3-9H,10-11H2,1-2H3,(H2,23,28)(H,26,30);2-7H,8H2,1H3;3-5H,6H2,1-2H3;1-3H,(H,8,9,10);2*1H4.

What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate?

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate has a molecular weight of 1155.53 g/mol, XLogP of 8.59, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-pyrazolo[3,4-b]pyridine;methane;methyl 2-[(5-chloropyrazolo[3,4-b]pyridin-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate is sourced from PubChem (CID 158780510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158780510 — identifiers, structure, computed properties (public domain)

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