3-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine

C22H23BrFN5 — CID 90039147

IUPAC3-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine
SMILESFc1cc(Br)ccc1CN1CCN(c2nc3ccccc3nc2NC2CC2)CC1
InChIInChI=1S/C22H23BrFN5/c23-16-6-5-15(18(24)13-16)14-28-9-11-29(12-10-28)22-21(25-17-7-8-17)26-19-3-1-2-4-20(19)27-22/h1-6,13,17H,7-12,14H2,(H,25,26)
InChIKeyDROURWRWGOQSNN-UHFFFAOYSA-N
MW456.36 g/mol
LogP4.43
Rot. Bonds5

About 3-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine

3-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine (PubChem CID 90039147) has the molecular formula C22H23BrFN5 and a molecular weight of 456.36 g/mol. Its IUPAC name is 3-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine.

Molecular Properties

Compound Name3-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine
PubChem CID90039147
Molecular FormulaC22H23BrFN5
Molecular Weight456.36 g/mol
Exact Mass455.11
IUPAC Name3-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine
SMILESFc1cc(Br)ccc1CN1CCN(c2nc3ccccc3nc2NC2CC2)CC1
InChIInChI=1S/C22H23BrFN5/c23-16-6-5-15(18(24)13-16)14-28-9-11-29(12-10-28)22-21(25-17-7-8-17)26-19-3-1-2-4-20(19)27-22/h1-6,13,17H,7-12,14H2,(H,25,26)
InChIKeyDROURWRWGOQSNN-UHFFFAOYSA-N
XLogP4.43
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(4-bromo-2-methylphenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine
CID 90038351
6-bromo-N-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine
CID 90038565
N-cyclobutyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine
CID 90037561
N-cyclopropyl-3-[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine
CID 90040007
[4-[[4-[2-(cyclopropylamino)-7-methylpyrido[3,4-b]pyrazin-3-yl]piperazin-1-yl]methyl]-3-fluorophenyl]methanol
CID 129256804
N-cyclopropyl-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine
CID 118308589
2-(cyclopropylamino)-3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-5-carbonitrile
CID 90037467
N-cyclohexyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid
CID 172697798
3-cyano-5-(cyclopropylamino)-6-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 118309407
N-cyclopropyl-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid
CID 73050885
N-cyclopropyl-2-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid
CID 127024455
N-cyclopropyl-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 127024728

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine?
The IUPAC name of 3-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine (CID 90039147) is 3-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine.
What is the SMILES notation for 3-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine?
The canonical SMILES for 3-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine is Fc1cc(Br)ccc1CN1CCN(c2nc3ccccc3nc2NC2CC2)CC1.
What is the InChIKey of 3-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine?
The InChIKey is DROURWRWGOQSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN5/c23-16-6-5-15(18(24)13-16)14-28-9-11-29(12-10-28)22-21(25-17-7-8-17)26-19-3-1-2-4-20(19)27-22/h1-6,13,17H,7-12,14H2,(H,25,26).
What are the key properties of 3-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine?
3-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine has a molecular weight of 456.36 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine is sourced from PubChem (CID 90039147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).