N-(2-chloro-4,5-dimethylphenyl)-3-ethynyl-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-ynyl]quinolin-4-amine

C29H31ClN4O — CID 58119044

IUPACN-(2-chloro-4,5-dimethylphenyl)-3-ethynyl-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-ynyl]quinolin-4-amine
SMILESC#Cc1cnc2cc(C#CCCN3CCN(C)CC3)c(OC)cc2c1Nc1cc(C)c(C)cc1Cl
InChIInChI=1S/C29H31ClN4O/c1-6-22-19-31-26-17-23(9-7-8-10-34-13-11-33(4)12-14-34)28(35-5)18-24(26)29(22)32-27-16-21(3)20(2)15-25(27)30/h1,15-19H,8,10-14H2,2-5H3,(H,31,32)
InChIKeyQAHVNIRWWWIRFQ-UHFFFAOYSA-N
MW487.05 g/mol
LogP5.23
Rot. Bonds5

About N-(2-chloro-4,5-dimethylphenyl)-3-ethynyl-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-ynyl]quinolin-4-amine

N-(2-chloro-4,5-dimethylphenyl)-3-ethynyl-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-ynyl]quinolin-4-amine (PubChem CID 58119044) has the molecular formula C29H31ClN4O and a molecular weight of 487.05 g/mol. Its IUPAC name is N-(2-chloro-4,5-dimethylphenyl)-3-ethynyl-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-ynyl]quinolin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-4,5-dimethylphenyl)-3-ethynyl-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-ynyl]quinolin-4-amine
PubChem CID58119044
Molecular FormulaC29H31ClN4O
Molecular Weight487.05 g/mol
Exact Mass486.22
IUPAC NameN-(2-chloro-4,5-dimethylphenyl)-3-ethynyl-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-ynyl]quinolin-4-amine
SMILESC#Cc1cnc2cc(C#CCCN3CCN(C)CC3)c(OC)cc2c1Nc1cc(C)c(C)cc1Cl
InChIInChI=1S/C29H31ClN4O/c1-6-22-19-31-26-17-23(9-7-8-10-34-13-11-33(4)12-14-34)28(35-5)18-24(26)29(22)32-27-16-21(3)20(2)15-25(27)30/h1,15-19H,8,10-14H2,2-5H3,(H,31,32)
InChIKeyQAHVNIRWWWIRFQ-UHFFFAOYSA-N
XLogP5.23
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.05
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 118680025
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile
CID 90213024
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile
CID 68921431
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-methyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-yl]quinoline-3-carbonitrile
CID 23438194
4-(2,4-dichloro-5-methoxyanilino)-6,7-dimethylquinoline-3-carbonitrile;4-(2,4-dichloro-5-methoxyanilino)-6-methyl-7-pent-1-ynylquinoline-3-carbonitrile;pent-1-yne;hydroiodide
CID 158620728
7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 154688469
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-nitrosopiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 171379934
2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate
CID 142167880
ethane;4-(5-ethoxy-2,4-dimethylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;methane;propane
CID 144983344
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinoline-3-carbonitrile
CID 137421535
4-(2,4-dichloro-5-hydroxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
CID 58741108
4-(2-chloro-5-methoxy-4-methylanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile
CID 5330441

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,5-dimethylphenyl)-3-ethynyl-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-ynyl]quinolin-4-amine?
The IUPAC name of N-(2-chloro-4,5-dimethylphenyl)-3-ethynyl-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-ynyl]quinolin-4-amine (CID 58119044) is N-(2-chloro-4,5-dimethylphenyl)-3-ethynyl-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-ynyl]quinolin-4-amine.
What is the SMILES notation for N-(2-chloro-4,5-dimethylphenyl)-3-ethynyl-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-ynyl]quinolin-4-amine?
The canonical SMILES for N-(2-chloro-4,5-dimethylphenyl)-3-ethynyl-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-ynyl]quinolin-4-amine is C#Cc1cnc2cc(C#CCCN3CCN(C)CC3)c(OC)cc2c1Nc1cc(C)c(C)cc1Cl.
What is the InChIKey of N-(2-chloro-4,5-dimethylphenyl)-3-ethynyl-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-ynyl]quinolin-4-amine?
The InChIKey is QAHVNIRWWWIRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O/c1-6-22-19-31-26-17-23(9-7-8-10-34-13-11-33(4)12-14-34)28(35-5)18-24(26)29(22)32-27-16-21(3)20(2)15-25(27)30/h1,15-19H,8,10-14H2,2-5H3,(H,31,32).
What are the key properties of N-(2-chloro-4,5-dimethylphenyl)-3-ethynyl-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-ynyl]quinolin-4-amine?
N-(2-chloro-4,5-dimethylphenyl)-3-ethynyl-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-ynyl]quinolin-4-amine has a molecular weight of 487.05 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,5-dimethylphenyl)-3-ethynyl-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-ynyl]quinolin-4-amine is sourced from PubChem (CID 58119044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).