4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile

C31H28ClN7S — CID 23438154

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCNCC5)cc4)ccc23)cc1Cl
InChIInChI=1S/C31H28ClN7S/c1-38-13-12-35-31(38)40-29-9-7-25(17-27(29)32)37-30-24(18-33)19-36-28-16-23(6-8-26(28)30)22-4-2-21(3-5-22)20-39-14-10-34-11-15-39/h2-9,12-13,16-17,19,34H,10-11,14-15,20H2,1H3,(H,36,37)
InChIKeyRGIASRPGBLJAGB-UHFFFAOYSA-N
MW566.13 g/mol
LogP6.46
Rot. Bonds7

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile (PubChem CID 23438154) has the molecular formula C31H28ClN7S and a molecular weight of 566.13 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile
PubChem CID23438154
Molecular FormulaC31H28ClN7S
Molecular Weight566.13 g/mol
Exact Mass565.18
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCNCC5)cc4)ccc23)cc1Cl
InChIInChI=1S/C31H28ClN7S/c1-38-13-12-35-31(38)40-29-9-7-25(17-27(29)32)37-30-24(18-33)19-36-28-16-23(6-8-26(28)30)22-4-2-21(3-5-22)20-39-14-10-34-11-15-39/h2-9,12-13,16-17,19,34H,10-11,14-15,20H2,1H3,(H,36,37)
InChIKeyRGIASRPGBLJAGB-UHFFFAOYSA-N
XLogP6.46
TPSA81.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.13
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile (CID 23438154) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile is Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCNCC5)cc4)ccc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile?
The InChIKey is RGIASRPGBLJAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN7S/c1-38-13-12-35-31(38)40-29-9-7-25(17-27(29)32)37-30-24(18-33)19-36-28-16-23(6-8-26(28)30)22-4-2-21(3-5-22)20-39-14-10-34-11-15-39/h2-9,12-13,16-17,19,34H,10-11,14-15,20H2,1H3,(H,36,37).
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile has a molecular weight of 566.13 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).