[2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone

C17H19BrN4O — CID 109168528

IUPAC[2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(Nc3cccc(Br)c3)c2)CC1
InChIInChI=1S/C17H19BrN4O/c1-21-7-9-22(10-8-21)17(23)13-5-6-19-16(11-13)20-15-4-2-3-14(18)12-15/h2-6,11-12H,7-10H2,1H3,(H,19,20)
InChIKeyFYKRMCCIVSQZET-UHFFFAOYSA-N
MW375.27 g/mol
LogP2.98
Rot. Bonds3

About [2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone

[2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 109168528) has the molecular formula C17H19BrN4O and a molecular weight of 375.27 g/mol. Its IUPAC name is [2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID109168528
Molecular FormulaC17H19BrN4O
Molecular Weight375.27 g/mol
Exact Mass374.07
IUPAC Name[2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(Nc3cccc(Br)c3)c2)CC1
InChIInChI=1S/C17H19BrN4O/c1-21-7-9-22(10-8-21)17(23)13-5-6-19-16(11-13)20-15-4-2-3-14(18)12-15/h2-6,11-12H,7-10H2,1H3,(H,19,20)
InChIKeyFYKRMCCIVSQZET-UHFFFAOYSA-N
XLogP2.98
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-bromoanilino)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208197
methyl 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoate
CID 109169096
N-(3-bromophenyl)-2-(3-methylanilino)pyridine-4-carboxamide
CID 109176276
2-(3-bromoanilino)pyridine-4-carbothioamide
CID 24708483
2-(3-bromoanilino)-N-cyclohexylpyridine-4-carboxamide
CID 109166315
(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone
CID 109168549
azepan-1-yl-[2-(3-bromo-4-methylanilino)-4-pyridinyl]methanone
CID 109176020
[2-(4-bromo-3-methylanilino)-4-pyridinyl]-piperidin-1-ylmethanone
CID 109166192
2-(3-bromoanilino)-N-(2-methoxyethyl)pyridine-4-carboxamide
CID 109166839
2-(3-bromoanilino)-N-(2-methylphenyl)pyridine-4-carboxamide
CID 109176186
[6-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341775
N-(3-bromophenyl)-2-(3-methoxyanilino)pyridine-4-carboxamide
CID 109178014

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 109168528) is [2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccnc(Nc3cccc(Br)c3)c2)CC1.
What is the InChIKey of [2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FYKRMCCIVSQZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O/c1-21-7-9-22(10-8-21)17(23)13-5-6-19-16(11-13)20-15-4-2-3-14(18)12-15/h2-6,11-12H,7-10H2,1H3,(H,19,20).
What are the key properties of [2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 375.27 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 109168528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).