4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carbonitrile

C26H26ClN7OS — CID 10414315

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1N1CCN(C)CC1
InChIInChI=1S/C26H26ClN7OS/c1-32-8-10-34(11-9-32)22-14-21-19(13-23(22)35-3)25(17(15-28)16-30-21)31-18-4-5-24(20(27)12-18)36-26-29-6-7-33(26)2/h4-7,12-14,16H,8-11H2,1-3H3,(H,30,31)
InChIKeyIDZGVCCTBGKTHH-UHFFFAOYSA-N
MW520.06 g/mol
LogP5.15
Rot. Bonds6

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carbonitrile (PubChem CID 10414315) has the molecular formula C26H26ClN7OS and a molecular weight of 520.06 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carbonitrile
PubChem CID10414315
Molecular FormulaC26H26ClN7OS
Molecular Weight520.06 g/mol
Exact Mass519.16
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1N1CCN(C)CC1
InChIInChI=1S/C26H26ClN7OS/c1-32-8-10-34(11-9-32)22-14-21-19(13-23(22)35-3)25(17(15-28)16-30-21)31-18-4-5-24(20(27)12-18)36-26-29-6-7-33(26)2/h4-7,12-14,16H,8-11H2,1-3H3,(H,30,31)
InChIKeyIDZGVCCTBGKTHH-UHFFFAOYSA-N
XLogP5.15
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.06
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carbonitrile (CID 10414315) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1N1CCN(C)CC1.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carbonitrile?
The InChIKey is IDZGVCCTBGKTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7OS/c1-32-8-10-34(11-9-32)22-14-21-19(13-23(22)35-3)25(17(15-28)16-30-21)31-18-4-5-24(20(27)12-18)36-26-29-6-7-33(26)2/h4-7,12-14,16H,8-11H2,1-3H3,(H,30,31).
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carbonitrile has a molecular weight of 520.06 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 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]-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 10414315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).