4-(4-bromo-2-chloro-6-methylanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile

C26H22BrClN4OS — CID 23438217

IUPAC4-(4-bromo-2-chloro-6-methylanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile
SMILESCc1cc(Br)cc(Cl)c1Nc1c(C#N)cnc2cc(-c3ccc(CN4CCOCC4)s3)ccc12
InChIInChI=1S/C26H22BrClN4OS/c1-16-10-19(27)12-22(28)25(16)31-26-18(13-29)14-30-23-11-17(2-4-21(23)26)24-5-3-20(34-24)15-32-6-8-33-9-7-32/h2-5,10-12,14H,6-9,15H2,1H3,(H,30,31)
InChIKeyBBDGCWAAOPLFCD-UHFFFAOYSA-N
MW553.91 g/mol
LogP7.14
Rot. Bonds5

About 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile

4-(4-bromo-2-chloro-6-methylanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile (PubChem CID 23438217) has the molecular formula C26H22BrClN4OS and a molecular weight of 553.91 g/mol. Its IUPAC name is 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-bromo-2-chloro-6-methylanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile
PubChem CID23438217
Molecular FormulaC26H22BrClN4OS
Molecular Weight553.91 g/mol
Exact Mass552.04
IUPAC Name4-(4-bromo-2-chloro-6-methylanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile
SMILESCc1cc(Br)cc(Cl)c1Nc1c(C#N)cnc2cc(-c3ccc(CN4CCOCC4)s3)ccc12
InChIInChI=1S/C26H22BrClN4OS/c1-16-10-19(27)12-22(28)25(16)31-26-18(13-29)14-30-23-11-17(2-4-21(23)26)24-5-3-20(34-24)15-32-6-8-33-9-7-32/h2-5,10-12,14H,6-9,15H2,1H3,(H,30,31)
InChIKeyBBDGCWAAOPLFCD-UHFFFAOYSA-N
XLogP7.14
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.91
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-chloro-4-phenoxyanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile
CID 23438376
4-(2,4-dimethylanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile
CID 23438118
4-(4-bromo-2-chloro-6-methylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile
CID 23438306
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile
CID 23438005
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
CID 23438055
7-(5-chlorothiophen-2-yl)-4-(propan-2-ylamino)quinoline-3-carbonitrile
CID 71579334
4-[2-chloro-4-[3-[(2-hydroxyethylamino)methyl]phenyl]-6-methylanilino]-7-[3-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile
CID 23438031
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-(morpholin-4-ylmethyl)furan-3-yl]quinoline-3-carbonitrile
CID 11541124
4-amino-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile;1,2,3-trimethoxybenzene
CID 174445259
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile
CID 23438112
4-(3-bromo-4-methylanilino)-6-(2-morpholin-4-ylethylamino)-1,7-naphthyridine-3-carbonitrile
CID 69315031
4-(3-chloro-4-phenoxyanilino)-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-2-yl]quinoline-3-carbonitrile
CID 23438176

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile (CID 23438217) is 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile is Cc1cc(Br)cc(Cl)c1Nc1c(C#N)cnc2cc(-c3ccc(CN4CCOCC4)s3)ccc12.
What is the InChIKey of 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile?
The InChIKey is BBDGCWAAOPLFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClN4OS/c1-16-10-19(27)12-22(28)25(16)31-26-18(13-29)14-30-23-11-17(2-4-21(23)26)24-5-3-20(34-24)15-32-6-8-33-9-7-32/h2-5,10-12,14H,6-9,15H2,1H3,(H,30,31).
What are the key properties of 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile?
4-(4-bromo-2-chloro-6-methylanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile has a molecular weight of 553.91 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).