2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-propan-2-ylacetamide

C28H43FN6O3 — CID 90818217

About 2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-propan-2-ylacetamide

2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-propan-2-ylacetamide (PubChem CID 90818217) has the molecular formula C28H43FN6O3 and a molecular weight of 530.69 g/mol. Its IUPAC name is 2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-propan-2-ylacetamide
• PubChem CID: 90818217
• Molecular Formula: C28H43FN6O3
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.34
• IUPAC Name: 2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-propan-2-ylacetamide
• SMILES: COc1cc(O)c(C(N)N(c2ccc(CN3CCN(C)CC3)cc2F)C(N)C(=O)NC(C)C)cc1C(C)C
• InChI: InChI=1S/C28H43FN6O3/c1-17(2)20-14-21(24(36)15-25(20)38-6)26(30)35(27(31)28(37)32-18(3)4)23-8-7-19(13-22(23)29)16-34-11-9-33(5)10-12-34/h7-8,13-15,17-18,26-27,36H,9-12,16,30-31H2,1-6H3,(H,32,37)
• InChIKey: VRFNSOIEMYHETM-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 120.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-propan-2-ylacetamide?

The IUPAC name of 2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-propan-2-ylacetamide (CID 90818217) is 2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-propan-2-ylacetamide?

The canonical SMILES for 2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-propan-2-ylacetamide is COc1cc(O)c(C(N)N(c2ccc(CN3CCN(C)CC3)cc2F)C(N)C(=O)NC(C)C)cc1C(C)C.

What is the InChIKey of 2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-propan-2-ylacetamide?

The InChIKey is VRFNSOIEMYHETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43FN6O3/c1-17(2)20-14-21(24(36)15-25(20)38-6)26(30)35(27(31)28(37)32-18(3)4)23-8-7-19(13-22(23)29)16-34-11-9-33(5)10-12-34/h7-8,13-15,17-18,26-27,36H,9-12,16,30-31H2,1-6H3,(H,32,37).

What are the key properties of 2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-propan-2-ylacetamide?

2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-propan-2-ylacetamide has a molecular weight of 530.69 g/mol, XLogP of 2.68, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-propan-2-ylacetamide is sourced from PubChem (CID 90818217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).