2-(chloromethyl)-6-methylpyridine;bis(8-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);1-methyl-4-[(6-methyl-2-pyridinyl)methyl]piperazine;1-methyl-4-[[6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine;1-methylpiperazine;molecular hydrogen

C88H123BClN25O2 — CID 159682749

About 2-(chloromethyl)-6-methylpyridine;bis(8-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);1-methyl-4-[(6-methyl-2-pyridinyl)methyl]piperazine;1-methyl-4-[[6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine;1-methylpiperazine;molecular hydrogen

2-(chloromethyl)-6-methylpyridine;bis(8-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);1-methyl-4-[(6-methyl-2-pyridinyl)methyl]piperazine;1-methyl-4-[[6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine;1-methylpiperazine;molecular hydrogen (PubChem CID 159682749) has the molecular formula C88H123BClN25O2 and a molecular weight of 1609.39 g/mol. Its IUPAC name is 2-(chloromethyl)-6-methylpyridine;bis(8-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);1-methyl-4-[(6-methyl-2-pyridinyl)methyl]piperazine;1-methyl-4-[[6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine;1-methylpiperazine;molecular hydrogen.

Molecular Properties

• Compound Name: 2-(chloromethyl)-6-methylpyridine;bis(8-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);1-methyl-4-[(6-methyl-2-pyridinyl)methyl]piperazine;1-methyl-4-[[6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine;1-methylpiperazine;molecular hydrogen
• PubChem CID: 159682749
• Molecular Formula: C88H123BClN25O2
• Molecular Weight: 1609.39 g/mol
• Exact Mass: 1608.01
• IUPAC Name: 2-(chloromethyl)-6-methylpyridine;bis(8-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);1-methyl-4-[(6-methyl-2-pyridinyl)methyl]piperazine;1-methyl-4-[[6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine;1-methylpiperazine;molecular hydrogen
• SMILES: CN1CCNCC1.Cc1cc(-c2c(-c3ccccc3)nc(N)n3cnnc23)cc(CN2CCN(C)CC2)n1.Cc1cc(-c2c(-c3ccccc3)nc(N)n3cnnc23)cc(CN2CCN(C)CC2)n1.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(CN2CCN(C)CC2)n1.Cc1cccc(CCl)n1.Cc1cccc(CN2CCN(C)CC2)n1.[H][H]
• InChI: InChI=1S/2C23H26N8.C18H30BN3O2.C12H19N3.C7H8ClN.C5H12N2.H2/c2*1-16-12-18(13-19(26-16)14-30-10-8-29(2)9-11-30)20-21(17-6-4-3-5-7-17)27-23(24)31-15-25-28-22(20)31;1-14-11-15(19-23-17(2,3)18(4,5)24-19)12-16(20-14)13-22-9-7-21(6)8-10-22;1-11-4-3-5-12(13-11)10-15-8-6-14(2)7-9-15;1-6-3-2-4-7(5-8)9-6;1-7-4-2-6-3-5-7;/h2*3-7,12-13,15H,8-11,14H2,1-2H3,(H2,24,27);11-12H,7-10,13H2,1-6H3;3-5H,6-10H2,1-2H3;2-4H,5H2,1H3;6H,2-5H2,1H3;1H
• InChIKey: MVKFXXXCUNXWFN-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 262.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1609.39
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-methylpyridine;bis(8-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);1-methyl-4-[(6-methyl-2-pyridinyl)methyl]piperazine;1-methyl-4-[[6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine;1-methylpiperazine;molecular hydrogen?

The IUPAC name of 2-(chloromethyl)-6-methylpyridine;bis(8-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);1-methyl-4-[(6-methyl-2-pyridinyl)methyl]piperazine;1-methyl-4-[[6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine;1-methylpiperazine;molecular hydrogen (CID 159682749) is 2-(chloromethyl)-6-methylpyridine;bis(8-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);1-methyl-4-[(6-methyl-2-pyridinyl)methyl]piperazine;1-methyl-4-[[6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine;1-methylpiperazine;molecular hydrogen.

What is the SMILES notation for 2-(chloromethyl)-6-methylpyridine;bis(8-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);1-methyl-4-[(6-methyl-2-pyridinyl)methyl]piperazine;1-methyl-4-[[6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine;1-methylpiperazine;molecular hydrogen?

The canonical SMILES for 2-(chloromethyl)-6-methylpyridine;bis(8-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);1-methyl-4-[(6-methyl-2-pyridinyl)methyl]piperazine;1-methyl-4-[[6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine;1-methylpiperazine;molecular hydrogen is CN1CCNCC1.Cc1cc(-c2c(-c3ccccc3)nc(N)n3cnnc23)cc(CN2CCN(C)CC2)n1.Cc1cc(-c2c(-c3ccccc3)nc(N)n3cnnc23)cc(CN2CCN(C)CC2)n1.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(CN2CCN(C)CC2)n1.Cc1cccc(CCl)n1.Cc1cccc(CN2CCN(C)CC2)n1.[H][H].

What is the InChIKey of 2-(chloromethyl)-6-methylpyridine;bis(8-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);1-methyl-4-[(6-methyl-2-pyridinyl)methyl]piperazine;1-methyl-4-[[6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine;1-methylpiperazine;molecular hydrogen?

The InChIKey is MVKFXXXCUNXWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H26N8.C18H30BN3O2.C12H19N3.C7H8ClN.C5H12N2.H2/c2*1-16-12-18(13-19(26-16)14-30-10-8-29(2)9-11-30)20-21(17-6-4-3-5-7-17)27-23(24)31-15-25-28-22(20)31;1-14-11-15(19-23-17(2,3)18(4,5)24-19)12-16(20-14)13-22-9-7-21(6)8-10-22;1-11-4-3-5-12(13-11)10-15-8-6-14(2)7-9-15;1-6-3-2-4-7(5-8)9-6;1-7-4-2-6-3-5-7;/h2*3-7,12-13,15H,8-11,14H2,1-2H3,(H2,24,27);11-12H,7-10,13H2,1-6H3;3-5H,6-10H2,1-2H3;2-4H,5H2,1H3;6H,2-5H2,1H3;1H.

What are the key properties of 2-(chloromethyl)-6-methylpyridine;bis(8-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);1-methyl-4-[(6-methyl-2-pyridinyl)methyl]piperazine;1-methyl-4-[[6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine;1-methylpiperazine;molecular hydrogen?

2-(chloromethyl)-6-methylpyridine;bis(8-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);1-methyl-4-[(6-methyl-2-pyridinyl)methyl]piperazine;1-methyl-4-[[6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine;1-methylpiperazine;molecular hydrogen has a molecular weight of 1609.39 g/mol, XLogP of 9.45, 14 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(chloromethyl)-6-methylpyridine;bis(8-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);1-methyl-4-[(6-methyl-2-pyridinyl)methyl]piperazine;1-methyl-4-[[6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine;1-methylpiperazine;molecular hydrogen is sourced from PubChem (CID 159682749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).