4-(2-amino-5-bromophenyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethanol

C26H35BrN4O2 — CID 143312559

IUPAC4-(2-amino-5-bromophenyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethanol
SMILESCCO.CN1CCN(Cc2ccc(C3C=C(c4cc(Br)ccc4N)CCN3C=O)cc2)CC1
InChIInChI=1S/C24H29BrN4O.C2H6O/c1-27-10-12-28(13-11-27)16-18-2-4-19(5-3-18)24-14-20(8-9-29(24)17-30)22-15-21(25)6-7-23(22)26;1-2-3/h2-7,14-15,17,24H,8-13,16,26H2,1H3;3H,2H2,1H3
InChIKeyDXFAXFGRRNSHMY-UHFFFAOYSA-N
MW515.50 g/mol
LogP3.76
Rot. Bonds5

About 4-(2-amino-5-bromophenyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethanol

4-(2-amino-5-bromophenyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethanol (PubChem CID 143312559) has the molecular formula C26H35BrN4O2 and a molecular weight of 515.50 g/mol. Its IUPAC name is 4-(2-amino-5-bromophenyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethanol.

Molecular Properties

Compound Name4-(2-amino-5-bromophenyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethanol
PubChem CID143312559
Molecular FormulaC26H35BrN4O2
Molecular Weight515.50 g/mol
Exact Mass514.19
IUPAC Name4-(2-amino-5-bromophenyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethanol
SMILESCCO.CN1CCN(Cc2ccc(C3C=C(c4cc(Br)ccc4N)CCN3C=O)cc2)CC1
InChIInChI=1S/C24H29BrN4O.C2H6O/c1-27-10-12-28(13-11-27)16-18-2-4-19(5-3-18)24-14-20(8-9-29(24)17-30)22-15-21(25)6-7-23(22)26;1-2-3/h2-7,14-15,17,24H,8-13,16,26H2,1H3;3H,2H2,1H3
InChIKeyDXFAXFGRRNSHMY-UHFFFAOYSA-N
XLogP3.76
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.50
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-methoxybenzene;methyl 4-[4-(2-amino-5-bromophenyl)-1-formyl-3,6-dihydro-2H-pyridin-6-yl]benzoate
CID 143536004
4-(2-amino-5-chlorophenyl)-6-(3-formylphenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-ethyl-4-methylpiperazine;methoxyethane
CID 143535874
4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 143536008
1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
6-bromo-1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane
CID 143535879
4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane
CID 166072778
2-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 176916654
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride
CID 87711425
1-benzyl-4-methylpiperazine;formic acid
CID 54605116
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline
CID 63188505

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-bromophenyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethanol?
The IUPAC name of 4-(2-amino-5-bromophenyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethanol (CID 143312559) is 4-(2-amino-5-bromophenyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethanol.
What is the SMILES notation for 4-(2-amino-5-bromophenyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethanol?
The canonical SMILES for 4-(2-amino-5-bromophenyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethanol is CCO.CN1CCN(Cc2ccc(C3C=C(c4cc(Br)ccc4N)CCN3C=O)cc2)CC1.
What is the InChIKey of 4-(2-amino-5-bromophenyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethanol?
The InChIKey is DXFAXFGRRNSHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O.C2H6O/c1-27-10-12-28(13-11-27)16-18-2-4-19(5-3-18)24-14-20(8-9-29(24)17-30)22-15-21(25)6-7-23(22)26;1-2-3/h2-7,14-15,17,24H,8-13,16,26H2,1H3;3H,2H2,1H3.
What are the key properties of 4-(2-amino-5-bromophenyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethanol?
4-(2-amino-5-bromophenyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethanol has a molecular weight of 515.50 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-bromophenyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethanol is sourced from PubChem (CID 143312559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).