6-chloro-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C54H60BClN12O6 — CID 159841084

About 6-chloro-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

6-chloro-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 159841084) has the molecular formula C54H60BClN12O6 and a molecular weight of 1019.42 g/mol. Its IUPAC name is 6-chloro-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

• Compound Name: 6-chloro-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• PubChem CID: 159841084
• Molecular Formula: C54H60BClN12O6
• Molecular Weight: 1019.42 g/mol
• Exact Mass: 1018.45
• IUPAC Name: 6-chloro-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• SMILES: CC1CCCN1c1cccc(Nc2cc(Cl)cn3ncnc23)n1.COC(=O)c1ccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3ncnn3c2)cc1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
• InChI: InChI=1S/C24H24N6O2.C16H17ClN6.C14H19BO4/c1-16-5-4-12-29(16)22-7-3-6-21(28-22)27-20-13-19(14-30-23(20)25-15-26-30)17-8-10-18(11-9-17)24(31)32-2;1-11-4-3-7-22(11)15-6-2-5-14(21-15)20-13-8-12(17)9-23-16(13)18-10-19-23;1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5/h3,6-11,13-16H,4-5,12H2,1-2H3,(H,27,28);2,5-6,8-11H,3-4,7H2,1H3,(H,20,21);6-9H,1-5H3
• InChIKey: NORLOJCPPDDRBM-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 187.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.42
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The IUPAC name of 6-chloro-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 159841084) is 6-chloro-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

What is the SMILES notation for 6-chloro-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The canonical SMILES for 6-chloro-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CC1CCCN1c1cccc(Nc2cc(Cl)cn3ncnc23)n1.COC(=O)c1ccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3ncnn3c2)cc1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.

What is the InChIKey of 6-chloro-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The InChIKey is NORLOJCPPDDRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2.C16H17ClN6.C14H19BO4/c1-16-5-4-12-29(16)22-7-3-6-21(28-22)27-20-13-19(14-30-23(20)25-15-26-30)17-8-10-18(11-9-17)24(31)32-2;1-11-4-3-7-22(11)15-6-2-5-14(21-15)20-13-8-12(17)9-23-16(13)18-10-19-23;1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5/h3,6-11,13-16H,4-5,12H2,1-2H3,(H,27,28);2,5-6,8-11H,3-4,7H2,1H3,(H,20,21);6-9H,1-5H3.

What are the key properties of 6-chloro-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

6-chloro-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 1019.42 g/mol, XLogP of 9.59, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 159841084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).