6-bromo-3,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-(6-nitro-3-pyridinyl)piperazin-2-amine

C21H29BrN8O2 — CID 67464782

IUPAC6-bromo-3,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-(6-nitro-3-pyridinyl)piperazin-2-amine
SMILESCC1C(Nc2ccc(N3CCN(C)CC3)cn2)N(c2ccc([N+](=O)[O-])nc2)C(Br)CN1C
InChIInChI=1S/C21H29BrN8O2/c1-15-21(25-19-6-4-16(12-23-19)28-10-8-26(2)9-11-28)29(18(22)14-27(15)3)17-5-7-20(24-13-17)30(31)32/h4-7,12-13,15,18,21H,8-11,14H2,1-3H3,(H,23,25)
InChIKeyYAGJRLCLGRJKBC-UHFFFAOYSA-N
MW505.42 g/mol
LogP2.44
Rot. Bonds5

About 6-bromo-3,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-(6-nitro-3-pyridinyl)piperazin-2-amine

6-bromo-3,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-(6-nitro-3-pyridinyl)piperazin-2-amine (PubChem CID 67464782) has the molecular formula C21H29BrN8O2 and a molecular weight of 505.42 g/mol. Its IUPAC name is 6-bromo-3,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-(6-nitro-3-pyridinyl)piperazin-2-amine.

Molecular Properties

Compound Name6-bromo-3,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-(6-nitro-3-pyridinyl)piperazin-2-amine
PubChem CID67464782
Molecular FormulaC21H29BrN8O2
Molecular Weight505.42 g/mol
Exact Mass504.16
IUPAC Name6-bromo-3,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-(6-nitro-3-pyridinyl)piperazin-2-amine
SMILESCC1C(Nc2ccc(N3CCN(C)CC3)cn2)N(c2ccc([N+](=O)[O-])nc2)C(Br)CN1C
InChIInChI=1S/C21H29BrN8O2/c1-15-21(25-19-6-4-16(12-23-19)28-10-8-26(2)9-11-28)29(18(22)14-27(15)3)17-5-7-20(24-13-17)30(31)32/h4-7,12-13,15,18,21H,8-11,14H2,1-3H3,(H,23,25)
InChIKeyYAGJRLCLGRJKBC-UHFFFAOYSA-N
XLogP2.44
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 6-bromo-3,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-(6-nitro-3-pyridinyl)piperazin-2-amine?
The IUPAC name of 6-bromo-3,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-(6-nitro-3-pyridinyl)piperazin-2-amine (CID 67464782) is 6-bromo-3,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-(6-nitro-3-pyridinyl)piperazin-2-amine.
What is the SMILES notation for 6-bromo-3,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-(6-nitro-3-pyridinyl)piperazin-2-amine?
The canonical SMILES for 6-bromo-3,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-(6-nitro-3-pyridinyl)piperazin-2-amine is CC1C(Nc2ccc(N3CCN(C)CC3)cn2)N(c2ccc([N+](=O)[O-])nc2)C(Br)CN1C.
What is the InChIKey of 6-bromo-3,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-(6-nitro-3-pyridinyl)piperazin-2-amine?
The InChIKey is YAGJRLCLGRJKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN8O2/c1-15-21(25-19-6-4-16(12-23-19)28-10-8-26(2)9-11-28)29(18(22)14-27(15)3)17-5-7-20(24-13-17)30(31)32/h4-7,12-13,15,18,21H,8-11,14H2,1-3H3,(H,23,25).
What are the key properties of 6-bromo-3,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-(6-nitro-3-pyridinyl)piperazin-2-amine?
6-bromo-3,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-(6-nitro-3-pyridinyl)piperazin-2-amine has a molecular weight of 505.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-(6-nitro-3-pyridinyl)piperazin-2-amine is sourced from PubChem (CID 67464782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).