4-bromo-3-nitropyridin-2-amine;methane;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine;4-(4-methylpiperazin-1-yl)pyridine-2,3-diamine

C33H60BrN15O4 — CID 157272051

IUPAC4-bromo-3-nitropyridin-2-amine;methane;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine;4-(4-methylpiperazin-1-yl)pyridine-2,3-diamine
SMILESC.C.C.CN1CCN(c2ccnc(N)c2N)CC1.CN1CCN(c2ccnc(N)c2[N+](=O)[O-])CC1.CN1CCNCC1.Nc1nccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N5O2.C10H17N5.C5H4BrN3O2.C5H12N2.3CH4/c1-13-4-6-14(7-5-13)8-2-3-12-10(11)9(8)15(16)17;1-14-4-6-15(7-5-14)8-2-3-13-10(12)9(8)11;6-3-1-2-8-5(7)4(3)9(10)11;1-7-4-2-6-3-5-7;;;/h2-3H,4-7H2,1H3,(H2,11,12);2-3H,4-7,11H2,1H3,(H2,12,13);1-2H,(H2,7,8);6H,2-5H2,1H3;3*1H4
InChIKeyAYQRLGFOTVXYCX-UHFFFAOYSA-N
MW810.85 g/mol
LogP3.09
Rot. Bonds4

About 4-bromo-3-nitropyridin-2-amine;methane;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine;4-(4-methylpiperazin-1-yl)pyridine-2,3-diamine

4-bromo-3-nitropyridin-2-amine;methane;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine;4-(4-methylpiperazin-1-yl)pyridine-2,3-diamine (PubChem CID 157272051) has the molecular formula C33H60BrN15O4 and a molecular weight of 810.85 g/mol. Its IUPAC name is 4-bromo-3-nitropyridin-2-amine;methane;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine;4-(4-methylpiperazin-1-yl)pyridine-2,3-diamine.

Molecular Properties

Compound Name4-bromo-3-nitropyridin-2-amine;methane;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine;4-(4-methylpiperazin-1-yl)pyridine-2,3-diamine
PubChem CID157272051
Molecular FormulaC33H60BrN15O4
Molecular Weight810.85 g/mol
Exact Mass809.41
IUPAC Name4-bromo-3-nitropyridin-2-amine;methane;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine;4-(4-methylpiperazin-1-yl)pyridine-2,3-diamine
SMILESC.C.C.CN1CCN(c2ccnc(N)c2N)CC1.CN1CCN(c2ccnc(N)c2[N+](=O)[O-])CC1.CN1CCNCC1.Nc1nccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N5O2.C10H17N5.C5H4BrN3O2.C5H12N2.3CH4/c1-13-4-6-14(7-5-13)8-2-3-12-10(11)9(8)15(16)17;1-14-4-6-15(7-5-14)8-2-3-13-10(12)9(8)11;6-3-1-2-8-5(7)4(3)9(10)11;1-7-4-2-6-3-5-7;;;/h2-3H,4-7H2,1H3,(H2,11,12);2-3H,4-7,11H2,1H3,(H2,12,13);1-2H,(H2,7,8);6H,2-5H2,1H3;3*1H4
InChIKeyAYQRLGFOTVXYCX-UHFFFAOYSA-N
XLogP3.09
TPSA257.26 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.85
LogP ≤ 53.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-bromo-3-nitropyridin-2-amine;methane;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine;4-(4-methylpiperazin-1-yl)pyridine-2,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[4-[2-(dimethylamino)ethyl]-2-[4-pyridin-4-yl-2-[4-pyridin-3-yl-2-(4-pyridin-2-ylpiperazin-1-yl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]-N-methylethanamine
CID 17889047
5-Bromo-3-nitro-4-(4-(1-(pyridin-4-yl)ethyl)piperazin-1-yl)pyridin-2-amine
CID 46868349
5-Bromo-3-nitro-4-(4-(pyridin-4-ylmethyl)piperazin-1-yl)pyridin-2-amine
CID 46868351
5-Bromo-3-nitro-4-(4-(1-(pyridin-2-yl)ethyl)piperazin-1-yl)pyridin-2-amine
CID 57897148
5-Bromo-3-nitro-4-(4-(pyridin-2-ylmethyl)piperazin-1-yl)pyridin-2-amine
CID 57897238
2-N-(5-isocyanopyrazin-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyridine-2,4-diamine
CID 59613424
4-nitro-1-oxidopyridin-1-ium;piperidin-4-amine;pyridin-2-amine;pyridin-3-amine;1H-pyridin-4-one
CID 67382485
6-bromo-3,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-(6-nitro-3-pyridinyl)piperazin-2-amine
CID 67464782
N-[[6-bromo-4-methyl-1-(6-nitro-3-pyridinyl)piperazin-2-yl]methyl]-5-(4-methylpiperazin-1-yl)pyridin-2-amine
CID 67464783
3-nitro-N-pentylpyridin-2-amine;2-N-pentylpyridine-2,5-diamine;bis(piperidine)
CID 69388519
N-ethyl-2-piperazin-1-ylpyridin-3-amine;1-(3-nitro-2-pyridinyl)piperazine
CID 70442044
5-Bromo-2-(4-methylpiperazin-1-yl)-3-nitropyridin-4-amine;ethane;1-methylpiperazine
CID 144250608

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitropyridin-2-amine;methane;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine;4-(4-methylpiperazin-1-yl)pyridine-2,3-diamine?
The IUPAC name of 4-bromo-3-nitropyridin-2-amine;methane;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine;4-(4-methylpiperazin-1-yl)pyridine-2,3-diamine (CID 157272051) is 4-bromo-3-nitropyridin-2-amine;methane;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine;4-(4-methylpiperazin-1-yl)pyridine-2,3-diamine.
What is the SMILES notation for 4-bromo-3-nitropyridin-2-amine;methane;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine;4-(4-methylpiperazin-1-yl)pyridine-2,3-diamine?
The canonical SMILES for 4-bromo-3-nitropyridin-2-amine;methane;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine;4-(4-methylpiperazin-1-yl)pyridine-2,3-diamine is C.C.C.CN1CCN(c2ccnc(N)c2N)CC1.CN1CCN(c2ccnc(N)c2[N+](=O)[O-])CC1.CN1CCNCC1.Nc1nccc(Br)c1[N+](=O)[O-].
What is the InChIKey of 4-bromo-3-nitropyridin-2-amine;methane;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine;4-(4-methylpiperazin-1-yl)pyridine-2,3-diamine?
The InChIKey is AYQRLGFOTVXYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2.C10H17N5.C5H4BrN3O2.C5H12N2.3CH4/c1-13-4-6-14(7-5-13)8-2-3-12-10(11)9(8)15(16)17;1-14-4-6-15(7-5-14)8-2-3-13-10(12)9(8)11;6-3-1-2-8-5(7)4(3)9(10)11;1-7-4-2-6-3-5-7;;;/h2-3H,4-7H2,1H3,(H2,11,12);2-3H,4-7,11H2,1H3,(H2,12,13);1-2H,(H2,7,8);6H,2-5H2,1H3;3*1H4.
What are the key properties of 4-bromo-3-nitropyridin-2-amine;methane;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine;4-(4-methylpiperazin-1-yl)pyridine-2,3-diamine?
4-bromo-3-nitropyridin-2-amine;methane;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine;4-(4-methylpiperazin-1-yl)pyridine-2,3-diamine has a molecular weight of 810.85 g/mol, XLogP of 3.09, 4 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitropyridin-2-amine;methane;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine;4-(4-methylpiperazin-1-yl)pyridine-2,3-diamine is sourced from PubChem (CID 157272051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).