5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carbonitrile

C17H18BrN5 — CID 70498427

IUPAC5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carbonitrile
SMILESCN1CCN(c2ccc(Nc3cc(Br)cnc3C#N)cc2)CC1
InChIInChI=1S/C17H18BrN5/c1-22-6-8-23(9-7-22)15-4-2-14(3-5-15)21-16-10-13(18)12-20-17(16)11-19/h2-5,10,12,21H,6-9H2,1H3
InChIKeyAGQZWRMFQQEXLX-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.21
Rot. Bonds3

About 5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carbonitrile

5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carbonitrile (PubChem CID 70498427) has the molecular formula C17H18BrN5 and a molecular weight of 372.27 g/mol. Its IUPAC name is 5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carbonitrile
PubChem CID70498427
Molecular FormulaC17H18BrN5
Molecular Weight372.27 g/mol
Exact Mass371.07
IUPAC Name5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carbonitrile
SMILESCN1CCN(c2ccc(Nc3cc(Br)cnc3C#N)cc2)CC1
InChIInChI=1S/C17H18BrN5/c1-22-6-8-23(9-7-22)15-4-2-14(3-5-15)21-16-10-13(18)12-20-17(16)11-19/h2-5,10,12,21H,6-9H2,1H3
InChIKeyAGQZWRMFQQEXLX-UHFFFAOYSA-N
XLogP3.21
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carboxamide
CID 70497264
4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866957
3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866956
5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one
CID 71143055
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile
CID 82785652
5,8-dimethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-amine
CID 162646712
5-bromo-3-morpholin-4-ylpyridine-2-carbonitrile
CID 90456532
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868556
2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride
CID 44526756
4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile
CID 21029583

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carbonitrile?
The IUPAC name of 5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carbonitrile (CID 70498427) is 5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carbonitrile?
The canonical SMILES for 5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carbonitrile is CN1CCN(c2ccc(Nc3cc(Br)cnc3C#N)cc2)CC1.
What is the InChIKey of 5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carbonitrile?
The InChIKey is AGQZWRMFQQEXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5/c1-22-6-8-23(9-7-22)15-4-2-14(3-5-15)21-16-10-13(18)12-20-17(16)11-19/h2-5,10,12,21H,6-9H2,1H3.
What are the key properties of 5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carbonitrile?
5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carbonitrile has a molecular weight of 372.27 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carbonitrile is sourced from PubChem (CID 70498427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).