1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-methylpiperazin-2-one

C23H24Cl2N8O3 — CID 11548266

IUPAC1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-methylpiperazin-2-one
SMILESCN1CCN(c2ccc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C23H24Cl2N8O3/c1-31-10-11-32(21(34)13-31)17-4-6-19(29-22(17)15-3-2-14(24)12-16(15)25)27-8-9-28-20-7-5-18(33(35)36)23(26)30-20/h2-7,12H,8-11,13H2,1H3,(H,27,29)(H3,26,28,30)
InChIKeyKLSRELDSEJWOAS-UHFFFAOYSA-N
MW531.40 g/mol
LogP3.74
Rot. Bonds8

About 1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-methylpiperazin-2-one

1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-methylpiperazin-2-one (PubChem CID 11548266) has the molecular formula C23H24Cl2N8O3 and a molecular weight of 531.40 g/mol. Its IUPAC name is 1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-methylpiperazin-2-one.

Molecular Properties

Compound Name1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-methylpiperazin-2-one
PubChem CID11548266
Molecular FormulaC23H24Cl2N8O3
Molecular Weight531.40 g/mol
Exact Mass530.13
IUPAC Name1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-methylpiperazin-2-one
SMILESCN1CCN(c2ccc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C23H24Cl2N8O3/c1-31-10-11-32(21(34)13-31)17-4-6-19(29-22(17)15-3-2-14(24)12-16(15)25)27-8-9-28-20-7-5-18(33(35)36)23(26)30-20/h2-7,12H,8-11,13H2,1H3,(H,27,29)(H3,26,28,30)
InChIKeyKLSRELDSEJWOAS-UHFFFAOYSA-N
XLogP3.74
TPSA142.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.40
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-methylpiperazin-2-one?
The IUPAC name of 1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-methylpiperazin-2-one (CID 11548266) is 1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-methylpiperazin-2-one.
What is the SMILES notation for 1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-methylpiperazin-2-one?
The canonical SMILES for 1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-methylpiperazin-2-one is CN1CCN(c2ccc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1.
What is the InChIKey of 1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-methylpiperazin-2-one?
The InChIKey is KLSRELDSEJWOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N8O3/c1-31-10-11-32(21(34)13-31)17-4-6-19(29-22(17)15-3-2-14(24)12-16(15)25)27-8-9-28-20-7-5-18(33(35)36)23(26)30-20/h2-7,12H,8-11,13H2,1H3,(H,27,29)(H3,26,28,30).
What are the key properties of 1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-methylpiperazin-2-one?
1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-methylpiperazin-2-one has a molecular weight of 531.40 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)-3-pyridinyl]-4-methylpiperazin-2-one is sourced from PubChem (CID 11548266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).