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

C32H35N5S — CID 143957962

IUPAC2-(2,4-dimethylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESCc1ccc(Nc2nc3cc(-c4csc(CN5CCC(N6CCCC6)CC5)c4)ccc3cc2C#N)c(C)c1
InChIInChI=1S/C32H35N5S/c1-22-5-8-30(23(2)15-22)34-32-26(19-33)16-25-7-6-24(18-31(25)35-32)27-17-29(38-21-27)20-36-13-9-28(10-14-36)37-11-3-4-12-37/h5-8,15-18,21,28H,3-4,9-14,20H2,1-2H3,(H,34,35)
InChIKeyYLAZNMKPQUWENG-UHFFFAOYSA-N
MW521.73 g/mol
LogP7.26
Rot. Bonds6

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

2-(2,4-dimethylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile (PubChem CID 143957962) has the molecular formula C32H35N5S and a molecular weight of 521.73 g/mol. Its IUPAC name is 2-(2,4-dimethylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2,4-dimethylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
PubChem CID143957962
Molecular FormulaC32H35N5S
Molecular Weight521.73 g/mol
Exact Mass521.26
IUPAC Name2-(2,4-dimethylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESCc1ccc(Nc2nc3cc(-c4csc(CN5CCC(N6CCCC6)CC5)c4)ccc3cc2C#N)c(C)c1
InChIInChI=1S/C32H35N5S/c1-22-5-8-30(23(2)15-22)34-32-26(19-33)16-25-7-6-24(18-31(25)35-32)27-17-29(38-21-27)20-36-13-9-28(10-14-36)37-11-3-4-12-37/h5-8,15-18,21,28H,3-4,9-14,20H2,1-2H3,(H,34,35)
InChIKeyYLAZNMKPQUWENG-UHFFFAOYSA-N
XLogP7.26
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.73
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The IUPAC name of 2-(2,4-dimethylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile (CID 143957962) is 2-(2,4-dimethylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 2-(2,4-dimethylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The canonical SMILES for 2-(2,4-dimethylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile is Cc1ccc(Nc2nc3cc(-c4csc(CN5CCC(N6CCCC6)CC5)c4)ccc3cc2C#N)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The InChIKey is YLAZNMKPQUWENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5S/c1-22-5-8-30(23(2)15-22)34-32-26(19-33)16-25-7-6-24(18-31(25)35-32)27-17-29(38-21-27)20-36-13-9-28(10-14-36)37-11-3-4-12-37/h5-8,15-18,21,28H,3-4,9-14,20H2,1-2H3,(H,34,35).
What are the key properties of 2-(2,4-dimethylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
2-(2,4-dimethylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile has a molecular weight of 521.73 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 143957962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).