4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile

C26H28ClN7OS — CID 10459386

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1NCCCN(C)C
InChIInChI=1S/C26H28ClN7OS/c1-33(2)10-5-8-29-22-14-21-19(13-23(22)35-4)25(17(15-28)16-31-21)32-18-6-7-24(20(27)12-18)36-26-30-9-11-34(26)3/h6-7,9,11-14,16,29H,5,8,10H2,1-4H3,(H,31,32)
InChIKeyWWYUMKLLEQVAJT-UHFFFAOYSA-N
MW522.08 g/mol
LogP5.76
Rot. Bonds10

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile (PubChem CID 10459386) has the molecular formula C26H28ClN7OS and a molecular weight of 522.08 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile
PubChem CID10459386
Molecular FormulaC26H28ClN7OS
Molecular Weight522.08 g/mol
Exact Mass521.18
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1NCCCN(C)C
InChIInChI=1S/C26H28ClN7OS/c1-33(2)10-5-8-29-22-14-21-19(13-23(22)35-4)25(17(15-28)16-31-21)32-18-6-7-24(20(27)12-18)36-26-30-9-11-34(26)3/h6-7,9,11-14,16,29H,5,8,10H2,1-4H3,(H,31,32)
InChIKeyWWYUMKLLEQVAJT-UHFFFAOYSA-N
XLogP5.76
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.08
LogP ≤ 55.76
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-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile (CID 10459386) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1NCCCN(C)C.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile?
The InChIKey is WWYUMKLLEQVAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7OS/c1-33(2)10-5-8-29-22-14-21-19(13-23(22)35-4)25(17(15-28)16-31-21)32-18-6-7-24(20(27)12-18)36-26-30-9-11-34(26)3/h6-7,9,11-14,16,29H,5,8,10H2,1-4H3,(H,31,32).
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 522.08 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propylamino]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 10459386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).