Topoisomerase II|A-IN-6

C₂₃H₂₄Cl₃N₅O₄ — CID 166642581

About Topoisomerase II|A-IN-6

Topoisomerase II|A-IN-6 (PubChem CID 166642581) has the molecular formula C₂₃H₂₄Cl₃N₅O₄ and a molecular weight of 540.84 g/mol. Its IUPAC name is N-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: Topoisomerase II|A-IN-6
• PubChem CID: 166642581
• Molecular Formula: C₂₃H₂₄Cl₃N₅O₄
• Molecular Weight: 540.84 g/mol
• Exact Mass: 539.09
• IUPAC Name: N-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
• SMILES: Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OCc2ccc(C(=O)NCCN)cc2)c(Cl)c1Cl.Cl
• InChI: InChI=1S/C23H23Cl2N5O4.ClH/c1-12-18(24)19(25)20(29-12)23(33)30-16-7-6-15(21(27)31)10-17(16)34-11-13-2-4-14(5-3-13)22(32)28-9-8-26;/h2-7,10,29H,8-9,11,26H2,1H3,(H2,27,31)(H,28,32)(H,30,33);1H
• InChIKey: GAKIXYLYUZPUPE-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 152.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.84
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Topoisomerase II|A-IN-6?

The IUPAC name of Topoisomerase II|A-IN-6 (CID 166642581) is N-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride.

What is the SMILES notation for Topoisomerase II|A-IN-6?

The canonical SMILES for Topoisomerase II|A-IN-6 is Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OCc2ccc(C(=O)NCCN)cc2)c(Cl)c1Cl.Cl.

What is the InChIKey of Topoisomerase II|A-IN-6?

The InChIKey is GAKIXYLYUZPUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O4.ClH/c1-12-18(24)19(25)20(29-12)23(33)30-16-7-6-15(21(27)31)10-17(16)34-11-13-2-4-14(5-3-13)22(32)28-9-8-26;/h2-7,10,29H,8-9,11,26H2,1H3,(H2,27,31)(H,28,32)(H,30,33);1H.

What are the key properties of Topoisomerase II|A-IN-6?

Topoisomerase II|A-IN-6 has a molecular weight of 540.84 g/mol, XLogP of 3.67, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Topoisomerase II|A-IN-6 is sourced from PubChem (CID 166642581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166642581 — identifiers, structure, computed properties (public domain)

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