2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-(oxolan-3-ylmethylamino)benzenecarboximidamide

C26H33ClFN7O — CID 176566339

About 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-(oxolan-3-ylmethylamino)benzenecarboximidamide

2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-(oxolan-3-ylmethylamino)benzenecarboximidamide (PubChem CID 176566339) has the molecular formula C26H33ClFN7O and a molecular weight of 514.05 g/mol. Its IUPAC name is 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-(oxolan-3-ylmethylamino)benzenecarboximidamide.

Molecular Properties

• Compound Name: 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-(oxolan-3-ylmethylamino)benzenecarboximidamide
• PubChem CID: 176566339
• Molecular Formula: C26H33ClFN7O
• Molecular Weight: 514.05 g/mol
• Exact Mass: 513.24
• IUPAC Name: 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-(oxolan-3-ylmethylamino)benzenecarboximidamide
• SMILES: Cc1cn2cc(/N=C(\N)c3c(Cl)cc(N4CC(C)NC(C)C4)cc3NCC3CCOC3)cc(F)c2n1
• InChI: InChI=1S/C26H33ClFN7O/c1-15-10-34(11-16(2)31-15)20-7-21(27)24(23(8-20)30-9-18-4-5-36-14-18)25(29)33-19-6-22(28)26-32-17(3)12-35(26)13-19/h6-8,12-13,15-16,18,30-31H,4-5,9-11,14H2,1-3H3,(H2,29,33)
• InChIKey: JMRGTWKEZMQBPY-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 92.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.05
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-(oxolan-3-ylmethylamino)benzenecarboximidamide?

The IUPAC name of 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-(oxolan-3-ylmethylamino)benzenecarboximidamide (CID 176566339) is 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-(oxolan-3-ylmethylamino)benzenecarboximidamide.

What is the SMILES notation for 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-(oxolan-3-ylmethylamino)benzenecarboximidamide?

The canonical SMILES for 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-(oxolan-3-ylmethylamino)benzenecarboximidamide is Cc1cn2cc(/N=C(\N)c3c(Cl)cc(N4CC(C)NC(C)C4)cc3NCC3CCOC3)cc(F)c2n1.

What is the InChIKey of 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-(oxolan-3-ylmethylamino)benzenecarboximidamide?

The InChIKey is JMRGTWKEZMQBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN7O/c1-15-10-34(11-16(2)31-15)20-7-21(27)24(23(8-20)30-9-18-4-5-36-14-18)25(29)33-19-6-22(28)26-32-17(3)12-35(26)13-19/h6-8,12-13,15-16,18,30-31H,4-5,9-11,14H2,1-3H3,(H2,29,33).

What are the key properties of 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-(oxolan-3-ylmethylamino)benzenecarboximidamide?

2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-(oxolan-3-ylmethylamino)benzenecarboximidamide has a molecular weight of 514.05 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(3,5-dimethylpiperazin-1-yl)-N'-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-(oxolan-3-ylmethylamino)benzenecarboximidamide is sourced from PubChem (CID 176566339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).