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

C21H29BrN8O2 — CID 67464783

IUPACN-[[6-bromo-4-methyl-1-(6-nitro-3-pyridinyl)piperazin-2-yl]methyl]-5-(4-methylpiperazin-1-yl)pyridin-2-amine
SMILESCN1CCN(c2ccc(NCC3CN(C)CC(Br)N3c3ccc([N+](=O)[O-])nc3)nc2)CC1
InChIInChI=1S/C21H29BrN8O2/c1-26-7-9-28(10-8-26)16-3-5-20(23-11-16)24-13-18-14-27(2)15-19(22)29(18)17-4-6-21(25-12-17)30(31)32/h3-6,11-12,18-19H,7-10,13-15H2,1-2H3,(H,23,24)
InChIKeyHNWVQJXBUHAPEP-UHFFFAOYSA-N
MW505.42 g/mol
LogP2.09
Rot. Bonds6

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

N-[[6-bromo-4-methyl-1-(6-nitro-3-pyridinyl)piperazin-2-yl]methyl]-5-(4-methylpiperazin-1-yl)pyridin-2-amine (PubChem CID 67464783) has the molecular formula C21H29BrN8O2 and a molecular weight of 505.42 g/mol. Its IUPAC name is N-[[6-bromo-4-methyl-1-(6-nitro-3-pyridinyl)piperazin-2-yl]methyl]-5-(4-methylpiperazin-1-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[[6-bromo-4-methyl-1-(6-nitro-3-pyridinyl)piperazin-2-yl]methyl]-5-(4-methylpiperazin-1-yl)pyridin-2-amine
PubChem CID67464783
Molecular FormulaC21H29BrN8O2
Molecular Weight505.42 g/mol
Exact Mass504.16
IUPAC NameN-[[6-bromo-4-methyl-1-(6-nitro-3-pyridinyl)piperazin-2-yl]methyl]-5-(4-methylpiperazin-1-yl)pyridin-2-amine
SMILESCN1CCN(c2ccc(NCC3CN(C)CC(Br)N3c3ccc([N+](=O)[O-])nc3)nc2)CC1
InChIInChI=1S/C21H29BrN8O2/c1-26-7-9-28(10-8-26)16-3-5-20(23-11-16)24-13-18-14-27(2)15-19(22)29(18)17-4-6-21(25-12-17)30(31)32/h3-6,11-12,18-19H,7-10,13-15H2,1-2H3,(H,23,24)
InChIKeyHNWVQJXBUHAPEP-UHFFFAOYSA-N
XLogP2.09
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 52.09
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 N-[[6-bromo-4-methyl-1-(6-nitro-3-pyridinyl)piperazin-2-yl]methyl]-5-(4-methylpiperazin-1-yl)pyridin-2-amine?
The IUPAC name of N-[[6-bromo-4-methyl-1-(6-nitro-3-pyridinyl)piperazin-2-yl]methyl]-5-(4-methylpiperazin-1-yl)pyridin-2-amine (CID 67464783) is N-[[6-bromo-4-methyl-1-(6-nitro-3-pyridinyl)piperazin-2-yl]methyl]-5-(4-methylpiperazin-1-yl)pyridin-2-amine.
What is the SMILES notation for N-[[6-bromo-4-methyl-1-(6-nitro-3-pyridinyl)piperazin-2-yl]methyl]-5-(4-methylpiperazin-1-yl)pyridin-2-amine?
The canonical SMILES for N-[[6-bromo-4-methyl-1-(6-nitro-3-pyridinyl)piperazin-2-yl]methyl]-5-(4-methylpiperazin-1-yl)pyridin-2-amine is CN1CCN(c2ccc(NCC3CN(C)CC(Br)N3c3ccc([N+](=O)[O-])nc3)nc2)CC1.
What is the InChIKey of N-[[6-bromo-4-methyl-1-(6-nitro-3-pyridinyl)piperazin-2-yl]methyl]-5-(4-methylpiperazin-1-yl)pyridin-2-amine?
The InChIKey is HNWVQJXBUHAPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN8O2/c1-26-7-9-28(10-8-26)16-3-5-20(23-11-16)24-13-18-14-27(2)15-19(22)29(18)17-4-6-21(25-12-17)30(31)32/h3-6,11-12,18-19H,7-10,13-15H2,1-2H3,(H,23,24).
What are the key properties of N-[[6-bromo-4-methyl-1-(6-nitro-3-pyridinyl)piperazin-2-yl]methyl]-5-(4-methylpiperazin-1-yl)pyridin-2-amine?
N-[[6-bromo-4-methyl-1-(6-nitro-3-pyridinyl)piperazin-2-yl]methyl]-5-(4-methylpiperazin-1-yl)pyridin-2-amine has a molecular weight of 505.42 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-4-methyl-1-(6-nitro-3-pyridinyl)piperazin-2-yl]methyl]-5-(4-methylpiperazin-1-yl)pyridin-2-amine is sourced from PubChem (CID 67464783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).