2-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile

C28H27Cl2N5OS — CID 91509401

IUPAC2-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESCCN1CCN(Cc2cc(-c3ccc4cc(C#N)c(Nc5cc(OC)c(Cl)cc5Cl)nc4c3)cs2)CC1
InChIInChI=1S/C28H27Cl2N5OS/c1-3-34-6-8-35(9-7-34)16-22-11-21(17-37-22)18-4-5-19-10-20(15-31)28(32-25(19)12-18)33-26-14-27(36-2)24(30)13-23(26)29/h4-5,10-14,17H,3,6-9,16H2,1-2H3,(H,32,33)
InChIKeyUOWMCMXNBYUAMR-UHFFFAOYSA-N
MW552.53 g/mol
LogP7.03
Rot. Bonds7

About 2-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile

2-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile (PubChem CID 91509401) has the molecular formula C28H27Cl2N5OS and a molecular weight of 552.53 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
PubChem CID91509401
Molecular FormulaC28H27Cl2N5OS
Molecular Weight552.53 g/mol
Exact Mass551.13
IUPAC Name2-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESCCN1CCN(Cc2cc(-c3ccc4cc(C#N)c(Nc5cc(OC)c(Cl)cc5Cl)nc4c3)cs2)CC1
InChIInChI=1S/C28H27Cl2N5OS/c1-3-34-6-8-35(9-7-34)16-22-11-21(17-37-22)18-4-5-19-10-20(15-31)28(32-25(19)12-18)33-26-14-27(36-2)24(30)13-23(26)29/h4-5,10-14,17H,3,6-9,16H2,1-2H3,(H,32,33)
InChIKeyUOWMCMXNBYUAMR-UHFFFAOYSA-N
XLogP7.03
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,4-dimethylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
CID 143957962
4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
CID 23438122
2-(3-chloro-4-methoxyanilino)-7-methoxyquinoline-3-carbonitrile
CID 5164967
4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
CID 23437844
4-amino-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile;1,2,3-trimethoxybenzene
CID 174445259
7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
CID 91379739
7-(2,4-dichloro-5-methoxyanilino)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile
CID 10326667
7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile
CID 69234485
7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile
CID 22256634
4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile
CID 16722625
2-(cyclopenta[b]pyran-7-ylamino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinoline-3-carbonitrile
CID 70038152
4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile
CID 45486634

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The IUPAC name of 2-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile (CID 91509401) is 2-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 2-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The canonical SMILES for 2-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile is CCN1CCN(Cc2cc(-c3ccc4cc(C#N)c(Nc5cc(OC)c(Cl)cc5Cl)nc4c3)cs2)CC1.
What is the InChIKey of 2-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The InChIKey is UOWMCMXNBYUAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5OS/c1-3-34-6-8-35(9-7-34)16-22-11-21(17-37-22)18-4-5-19-10-20(15-31)28(32-25(19)12-18)33-26-14-27(36-2)24(30)13-23(26)29/h4-5,10-14,17H,3,6-9,16H2,1-2H3,(H,32,33).
What are the key properties of 2-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
2-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile has a molecular weight of 552.53 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 91509401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).