[4-[6-amino-5-[[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

C28H27Cl2N5O3 — CID 58885811

About [4-[6-amino-5-[[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

[4-[6-amino-5-[[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 58885811) has the molecular formula C28H27Cl2N5O3 and a molecular weight of 552.46 g/mol. Its IUPAC name is [4-[6-amino-5-[[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
• PubChem CID: 58885811
• Molecular Formula: C28H27Cl2N5O3
• Molecular Weight: 552.46 g/mol
• Exact Mass: 551.15
• IUPAC Name: [4-[6-amino-5-[[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
• SMILES: CC1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4cc(-c5c(Cl)cccc5Cl)no4)c3)cc2)CC(C)N1
• InChI: InChI=1S/C28H27Cl2N5O3/c1-16-13-35(14-17(2)33-16)28(36)19-8-6-18(7-9-19)20-10-25(27(31)32-12-20)37-15-21-11-24(34-38-21)26-22(29)4-3-5-23(26)30/h3-12,16-17,33H,13-15H2,1-2H3,(H2,31,32)
• InChIKey: XYBWPFRGHWIQII-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 106.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.46
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The IUPAC name of [4-[6-amino-5-[[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 58885811) is [4-[6-amino-5-[[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[6-amino-5-[[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[6-amino-5-[[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4cc(-c5c(Cl)cccc5Cl)no4)c3)cc2)CC(C)N1.

What is the InChIKey of [4-[6-amino-5-[[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The InChIKey is XYBWPFRGHWIQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5O3/c1-16-13-35(14-17(2)33-16)28(36)19-8-6-18(7-9-19)20-10-25(27(31)32-12-20)37-15-21-11-24(34-38-21)26-22(29)4-3-5-23(26)30/h3-12,16-17,33H,13-15H2,1-2H3,(H2,31,32).

What are the key properties of [4-[6-amino-5-[[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

[4-[6-amino-5-[[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 552.46 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 58885811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).