5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;4-methylpiperazine-1-carboxylic acid

C24H34Br2N6O3 — CID 159862381

IUPAC5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;4-methylpiperazine-1-carboxylic acid
SMILESCN1CCC(C(=O)Cc2cncc(Br)c2)CC1.CN1CCN(C(=O)O)CC1.Nc1cncc(Br)c1
InChIInChI=1S/C13H17BrN2O.C6H12N2O2.C5H5BrN2/c1-16-4-2-11(3-5-16)13(17)7-10-6-12(14)9-15-8-10;1-7-2-4-8(5-3-7)6(9)10;6-4-1-5(7)3-8-2-4/h6,8-9,11H,2-5,7H2,1H3;2-5H2,1H3,(H,9,10);1-3H,7H2
InChIKeyNRHSGWPDMHMSPU-UHFFFAOYSA-N
MW614.38 g/mol
LogP3.64
Rot. Bonds3

About 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;4-methylpiperazine-1-carboxylic acid

5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;4-methylpiperazine-1-carboxylic acid (PubChem CID 159862381) has the molecular formula C24H34Br2N6O3 and a molecular weight of 614.38 g/mol. Its IUPAC name is 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;4-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;4-methylpiperazine-1-carboxylic acid
PubChem CID159862381
Molecular FormulaC24H34Br2N6O3
Molecular Weight614.38 g/mol
Exact Mass612.11
IUPAC Name5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;4-methylpiperazine-1-carboxylic acid
SMILESCN1CCC(C(=O)Cc2cncc(Br)c2)CC1.CN1CCN(C(=O)O)CC1.Nc1cncc(Br)c1
InChIInChI=1S/C13H17BrN2O.C6H12N2O2.C5H5BrN2/c1-16-4-2-11(3-5-16)13(17)7-10-6-12(14)9-15-8-10;1-7-2-4-8(5-3-7)6(9)10;6-4-1-5(7)3-8-2-4/h6,8-9,11H,2-5,7H2,1H3;2-5H2,1H3,(H,9,10);1-3H,7H2
InChIKeyNRHSGWPDMHMSPU-UHFFFAOYSA-N
XLogP3.64
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.38
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-bromo-3-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone
CID 113454523
1-(3-aminocyclopentyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116587348
1-(3-aminocyclohexyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116569032
2-(5-bromo-3-pyridinyl)-1-piperidin-1-ylethanone
CID 18985988
5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;1-iodopropane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;vanadium
CID 159463934
4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 69084155
5-bromopyridin-3-amine;formamide
CID 175312718
1-(3-amino-5-bromophenyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116597271
4-[2-(1-methylpiperidin-4-yl)-2-oxoethyl]benzamide
CID 163896272
1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one
CID 171509384
5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;carbanide;ethane;iodoethane;2-methylpropanoyl chloride;triiodovanadium
CID 159559590
2-(5-bromo-3-pyridinyl)-1-(4-propan-2-ylmorpholin-2-yl)ethanone
CID 113454527

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;4-methylpiperazine-1-carboxylic acid?
The IUPAC name of 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;4-methylpiperazine-1-carboxylic acid (CID 159862381) is 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;4-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;4-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;4-methylpiperazine-1-carboxylic acid is CN1CCC(C(=O)Cc2cncc(Br)c2)CC1.CN1CCN(C(=O)O)CC1.Nc1cncc(Br)c1.
What is the InChIKey of 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;4-methylpiperazine-1-carboxylic acid?
The InChIKey is NRHSGWPDMHMSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O.C6H12N2O2.C5H5BrN2/c1-16-4-2-11(3-5-16)13(17)7-10-6-12(14)9-15-8-10;1-7-2-4-8(5-3-7)6(9)10;6-4-1-5(7)3-8-2-4/h6,8-9,11H,2-5,7H2,1H3;2-5H2,1H3,(H,9,10);1-3H,7H2.
What are the key properties of 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;4-methylpiperazine-1-carboxylic acid?
5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;4-methylpiperazine-1-carboxylic acid has a molecular weight of 614.38 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;4-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 159862381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).