4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile

C32H31ClN8S — CID 23438227

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
SMILESCCN1CCN(Cc2ccnc(-c3ccc4c(Nc5ccc(Sc6nccn6C)c(Cl)c5)c(C#N)cnc4c3)c2)CC1
InChIInChI=1S/C32H31ClN8S/c1-3-40-12-14-41(15-13-40)21-22-8-9-35-28(16-22)23-4-6-26-29(17-23)37-20-24(19-34)31(26)38-25-5-7-30(27(33)18-25)42-32-36-10-11-39(32)2/h4-11,16-18,20H,3,12-15,21H2,1-2H3,(H,37,38)
InChIKeyKWMQAMLGIMTROV-UHFFFAOYSA-N
MW595.18 g/mol
LogP6.59
Rot. Bonds8

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile (PubChem CID 23438227) has the molecular formula C32H31ClN8S and a molecular weight of 595.18 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
PubChem CID23438227
Molecular FormulaC32H31ClN8S
Molecular Weight595.18 g/mol
Exact Mass594.21
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
SMILESCCN1CCN(Cc2ccnc(-c3ccc4c(Nc5ccc(Sc6nccn6C)c(Cl)c5)c(C#N)cnc4c3)c2)CC1
InChIInChI=1S/C32H31ClN8S/c1-3-40-12-14-41(15-13-40)21-22-8-9-35-28(16-22)23-4-6-26-29(17-23)37-20-24(19-34)31(26)38-25-5-7-30(27(33)18-25)42-32-36-10-11-39(32)2/h4-11,16-18,20H,3,12-15,21H2,1-2H3,(H,37,38)
InChIKeyKWMQAMLGIMTROV-UHFFFAOYSA-N
XLogP6.59
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.18
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile
CID 23437895
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile
CID 23438154
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
CID 23438055
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-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile
CID 23438112
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 25218822
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile
CID 23438192
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile
CID 23437924
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile
CID 91299551
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile
CID 23438212
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile
CID 101452342
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile
CID 101452325

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile (CID 23438227) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile is CCN1CCN(Cc2ccnc(-c3ccc4c(Nc5ccc(Sc6nccn6C)c(Cl)c5)c(C#N)cnc4c3)c2)CC1.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile?
The InChIKey is KWMQAMLGIMTROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN8S/c1-3-40-12-14-41(15-13-40)21-22-8-9-35-28(16-22)23-4-6-26-29(17-23)37-20-24(19-34)31(26)38-25-5-7-30(27(33)18-25)42-32-36-10-11-39(32)2/h4-11,16-18,20H,3,12-15,21H2,1-2H3,(H,37,38).
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile has a molecular weight of 595.18 g/mol, XLogP of 6.59, 8 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]-7-[4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).