2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-[3-[1-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]hexyl]-4-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide

C57H59F2N13O3 — CID 142198881

About 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-[3-[1-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]hexyl]-4-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide

2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-[3-[1-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]hexyl]-4-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide (PubChem CID 142198881) has the molecular formula C57H59F2N13O3 and a molecular weight of 1012.18 g/mol. Its IUPAC name is 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-[3-[1-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]hexyl]-4-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-[3-[1-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]hexyl]-4-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide
• PubChem CID: 142198881
• Molecular Formula: C57H59F2N13O3
• Molecular Weight: 1012.18 g/mol
• Exact Mass: 1011.48
• IUPAC Name: 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-[3-[1-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]hexyl]-4-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide
• SMILES: CCCCCC(Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1)c1cc(-c2nc3cc(CN(C)CC(=O)N(C)C)ccn3c2-c2ccnc(NCc3ccc4c(c3)OCO4)n2)ccc1F
• InChI: InChI=1S/C57H59F2N13O3/c1-7-8-9-10-44(63-57-61-24-20-46(65-57)54-52(39-12-15-41(58)16-13-39)66-49-28-37(32-68(2)3)21-25-71(49)54)42-30-40(14-17-43(42)59)53-55(72-26-22-38(29-50(72)67-53)33-70(6)34-51(73)69(4)5)45-19-23-60-56(64-45)62-31-36-11-18-47-48(27-36)75-35-74-47/h11-30,44H,7-10,31-35H2,1-6H3,(H,60,62,64)(H,61,63,65)
• InChIKey: ZFDMKNNVDZGFGY-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 155.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.18
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-[3-[1-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]hexyl]-4-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-[3-[1-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]hexyl]-4-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide (CID 142198881) is 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-[3-[1-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]hexyl]-4-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-[3-[1-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]hexyl]-4-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-[3-[1-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]hexyl]-4-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide is CCCCCC(Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1)c1cc(-c2nc3cc(CN(C)CC(=O)N(C)C)ccn3c2-c2ccnc(NCc3ccc4c(c3)OCO4)n2)ccc1F.

What is the InChIKey of 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-[3-[1-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]hexyl]-4-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide?

The InChIKey is ZFDMKNNVDZGFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H59F2N13O3/c1-7-8-9-10-44(63-57-61-24-20-46(65-57)54-52(39-12-15-41(58)16-13-39)66-49-28-37(32-68(2)3)21-25-71(49)54)42-30-40(14-17-43(42)59)53-55(72-26-22-38(29-50(72)67-53)33-70(6)34-51(73)69(4)5)45-19-23-60-56(64-45)62-31-36-11-18-47-48(27-36)75-35-74-47/h11-30,44H,7-10,31-35H2,1-6H3,(H,60,62,64)(H,61,63,65).

What are the key properties of 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-[3-[1-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]hexyl]-4-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide?

2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-[3-[1-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]hexyl]-4-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide has a molecular weight of 1012.18 g/mol, XLogP of 10.16, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-[3-[1-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]hexyl]-4-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 142198881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).