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

C30H33ClN8OS — CID 101452342

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile
SMILESCN1CCN(COc2cc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3cc2N2CCCC2)CC1
InChIInChI=1S/C30H33ClN8OS/c1-36-11-13-38(14-12-36)20-40-27-16-23-25(17-26(27)39-8-3-4-9-39)34-19-21(18-32)29(23)35-22-5-6-28(24(31)15-22)41-30-33-7-10-37(30)2/h5-7,10,15-17,19H,3-4,8-9,11-14,20H2,1-2H3,(H,34,35)
InChIKeyXFJQPWCTCZDZGZ-UHFFFAOYSA-N
MW589.17 g/mol
LogP5.57
Rot. Bonds8

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

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile (PubChem CID 101452342) has the molecular formula C30H33ClN8OS and a molecular weight of 589.17 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile
PubChem CID101452342
Molecular FormulaC30H33ClN8OS
Molecular Weight589.17 g/mol
Exact Mass588.22
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile
SMILESCN1CCN(COc2cc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3cc2N2CCCC2)CC1
InChIInChI=1S/C30H33ClN8OS/c1-36-11-13-38(14-12-36)20-40-27-16-23-25(17-26(27)39-8-3-4-9-39)34-19-21(18-32)29(23)35-22-5-6-28(24(31)15-22)41-30-33-7-10-37(30)2/h5-7,10,15-17,19H,3-4,8-9,11-14,20H2,1-2H3,(H,34,35)
InChIKeyXFJQPWCTCZDZGZ-UHFFFAOYSA-N
XLogP5.57
TPSA85.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.17
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile
CID 101452325
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile
CID 24778086
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 24777707
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoro-6-(thiomorpholin-4-ylmethoxy)quinoline-3-carbonitrile
CID 101452329
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 25218822
6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile
CID 101452323
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile
CID 91299551
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-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile
CID 23438154
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-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
CID 23438227
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
CID 23438055

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile (CID 101452342) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile is CN1CCN(COc2cc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3cc2N2CCCC2)CC1.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile?
The InChIKey is XFJQPWCTCZDZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN8OS/c1-36-11-13-38(14-12-36)20-40-27-16-23-25(17-26(27)39-8-3-4-9-39)34-19-21(18-32)29(23)35-22-5-6-28(24(31)15-22)41-30-33-7-10-37(30)2/h5-7,10,15-17,19H,3-4,8-9,11-14,20H2,1-2H3,(H,34,35).
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile has a molecular weight of 589.17 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile is sourced from PubChem (CID 101452342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).