4-[3-bromo-4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile

C28H32BrN7OS — CID 25218797

IUPAC4-[3-bromo-4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nc(C)c(C)n4C)c(Br)c3)c(C#N)cnc2cc1NCCCN(C)C
InChIInChI=1S/C28H32BrN7OS/c1-17-18(2)36(5)28(33-17)38-26-9-8-20(12-22(26)29)34-27-19(15-30)16-32-23-14-24(25(37-6)13-21(23)27)31-10-7-11-35(3)4/h8-9,12-14,16,31H,7,10-11H2,1-6H3,(H,32,34)
InChIKeyYWDRJTQHAAOZMF-UHFFFAOYSA-N
MW594.58 g/mol
LogP6.49
Rot. Bonds10

About 4-[3-bromo-4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile

4-[3-bromo-4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile (PubChem CID 25218797) has the molecular formula C28H32BrN7OS and a molecular weight of 594.58 g/mol. Its IUPAC name is 4-[3-bromo-4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-bromo-4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile
PubChem CID25218797
Molecular FormulaC28H32BrN7OS
Molecular Weight594.58 g/mol
Exact Mass593.16
IUPAC Name4-[3-bromo-4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nc(C)c(C)n4C)c(Br)c3)c(C#N)cnc2cc1NCCCN(C)C
InChIInChI=1S/C28H32BrN7OS/c1-17-18(2)36(5)28(33-17)38-26-9-8-20(12-22(26)29)34-27-19(15-30)16-32-23-14-24(25(37-6)13-21(23)27)31-10-7-11-35(3)4/h8-9,12-14,16,31H,7,10-11H2,1-6H3,(H,32,34)
InChIKeyYWDRJTQHAAOZMF-UHFFFAOYSA-N
XLogP6.49
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.58
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-[3-bromo-4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile (CID 25218797) is 4-[3-bromo-4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-bromo-4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-[3-bromo-4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Sc4nc(C)c(C)n4C)c(Br)c3)c(C#N)cnc2cc1NCCCN(C)C.
What is the InChIKey of 4-[3-bromo-4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile?
The InChIKey is YWDRJTQHAAOZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN7OS/c1-17-18(2)36(5)28(33-17)38-26-9-8-20(12-22(26)29)34-27-19(15-30)16-32-23-14-24(25(37-6)13-21(23)27)31-10-7-11-35(3)4/h8-9,12-14,16,31H,7,10-11H2,1-6H3,(H,32,34).
What are the key properties of 4-[3-bromo-4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile?
4-[3-bromo-4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 594.58 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-(1,4,5-trimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 25218797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).