4-(2,4-dimethylanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile

C28H29N5S — CID 23438118

IUPAC4-(2,4-dimethylanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile
SMILESCc1ccc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)s4)ccc23)c(C)c1
InChIInChI=1S/C28H29N5S/c1-19-4-8-25(20(2)14-19)31-28-22(16-29)17-30-26-15-21(5-7-24(26)28)27-9-6-23(34-27)18-33-12-10-32(3)11-13-33/h4-9,14-15,17H,10-13,18H2,1-3H3,(H,30,31)
InChIKeyXBWNBMJBHQXOFA-UHFFFAOYSA-N
MW467.64 g/mol
LogP5.94
Rot. Bonds5

About 4-(2,4-dimethylanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile

4-(2,4-dimethylanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile (PubChem CID 23438118) has the molecular formula C28H29N5S and a molecular weight of 467.64 g/mol. Its IUPAC name is 4-(2,4-dimethylanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dimethylanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile
PubChem CID23438118
Molecular FormulaC28H29N5S
Molecular Weight467.64 g/mol
Exact Mass467.21
IUPAC Name4-(2,4-dimethylanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile
SMILESCc1ccc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)s4)ccc23)c(C)c1
InChIInChI=1S/C28H29N5S/c1-19-4-8-25(20(2)14-19)31-28-22(16-29)17-30-26-15-21(5-7-24(26)28)27-9-6-23(34-27)18-33-12-10-32(3)11-13-33/h4-9,14-15,17H,10-13,18H2,1-3H3,(H,30,31)
InChIKeyXBWNBMJBHQXOFA-UHFFFAOYSA-N
XLogP5.94
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dimethylanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile (CID 23438118) is 4-(2,4-dimethylanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dimethylanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dimethylanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile is Cc1ccc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)s4)ccc23)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile?
The InChIKey is XBWNBMJBHQXOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5S/c1-19-4-8-25(20(2)14-19)31-28-22(16-29)17-30-26-15-21(5-7-24(26)28)27-9-6-23(34-27)18-33-12-10-32(3)11-13-33/h4-9,14-15,17H,10-13,18H2,1-3H3,(H,30,31).
What are the key properties of 4-(2,4-dimethylanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile?
4-(2,4-dimethylanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile has a molecular weight of 467.64 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).