2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-propan-2-ylacetamide

C29H45FN6O3 — CID 90864798

About 2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-propan-2-ylacetamide

2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-propan-2-ylacetamide (PubChem CID 90864798) has the molecular formula C29H45FN6O3 and a molecular weight of 544.72 g/mol. Its IUPAC name is 2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-propan-2-ylacetamide
• PubChem CID: 90864798
• Molecular Formula: C29H45FN6O3
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.35
• IUPAC Name: 2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-propan-2-ylacetamide
• SMILES: CCN1CCN(Cc2ccc(N(C(N)C(=O)NC(C)C)C(N)c3cc(C(C)C)c(OC)cc3O)c(F)c2)CC1
• InChI: InChI=1S/C29H45FN6O3/c1-7-34-10-12-35(13-11-34)17-20-8-9-24(23(30)14-20)36(28(32)29(38)33-19(4)5)27(31)22-15-21(18(2)3)26(39-6)16-25(22)37/h8-9,14-16,18-19,27-28,37H,7,10-13,17,31-32H2,1-6H3,(H,33,38)
• InChIKey: ZJBXEUZPSYQBGU-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 120.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	3.07
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]-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-propan-2-ylacetamide?

The IUPAC name of 2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-propan-2-ylacetamide (CID 90864798) is 2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-propan-2-ylacetamide.

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

The canonical SMILES for 2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-propan-2-ylacetamide is CCN1CCN(Cc2ccc(N(C(N)C(=O)NC(C)C)C(N)c3cc(C(C)C)c(OC)cc3O)c(F)c2)CC1.

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

The InChIKey is ZJBXEUZPSYQBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45FN6O3/c1-7-34-10-12-35(13-11-34)17-20-8-9-24(23(30)14-20)36(28(32)29(38)33-19(4)5)27(31)22-15-21(18(2)3)26(39-6)16-25(22)37/h8-9,14-16,18-19,27-28,37H,7,10-13,17,31-32H2,1-6H3,(H,33,38).

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

2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-propan-2-ylacetamide has a molecular weight of 544.72 g/mol, XLogP of 3.07, 11 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]-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-propan-2-ylacetamide is sourced from PubChem (CID 90864798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).