6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carbonitrile

C30H28N6O2S — CID 135145569

IUPAC6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4ncc(C#N)c(NC5CCN(C)CC5)c4c3)c3cccnc32)cc1
InChIInChI=1S/C30H28N6O2S/c1-20-5-8-24(9-6-20)39(37,38)36-19-27(25-4-3-13-32-30(25)36)21-7-10-28-26(16-21)29(22(17-31)18-33-28)34-23-11-14-35(2)15-12-23/h3-10,13,16,18-19,23H,11-12,14-15H2,1-2H3,(H,33,34)
InChIKeyZLOHOOSNQFADJC-UHFFFAOYSA-N
MW536.66 g/mol
LogP5.17
Rot. Bonds5

About 6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carbonitrile

6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carbonitrile (PubChem CID 135145569) has the molecular formula C30H28N6O2S and a molecular weight of 536.66 g/mol. Its IUPAC name is 6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carbonitrile
PubChem CID135145569
Molecular FormulaC30H28N6O2S
Molecular Weight536.66 g/mol
Exact Mass536.20
IUPAC Name6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4ncc(C#N)c(NC5CCN(C)CC5)c4c3)c3cccnc32)cc1
InChIInChI=1S/C30H28N6O2S/c1-20-5-8-24(9-6-20)39(37,38)36-19-27(25-4-3-13-32-30(25)36)21-7-10-28-26(16-21)29(22(17-31)18-33-28)34-23-11-14-35(2)15-12-23/h3-10,13,16,18-19,23H,11-12,14-15H2,1-2H3,(H,33,34)
InChIKeyZLOHOOSNQFADJC-UHFFFAOYSA-N
XLogP5.17
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carbonitrile?
The IUPAC name of 6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carbonitrile (CID 135145569) is 6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carbonitrile?
The canonical SMILES for 6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(-c3ccc4ncc(C#N)c(NC5CCN(C)CC5)c4c3)c3cccnc32)cc1.
What is the InChIKey of 6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carbonitrile?
The InChIKey is ZLOHOOSNQFADJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2S/c1-20-5-8-24(9-6-20)39(37,38)36-19-27(25-4-3-13-32-30(25)36)21-7-10-28-26(16-21)29(22(17-31)18-33-28)34-23-11-14-35(2)15-12-23/h3-10,13,16,18-19,23H,11-12,14-15H2,1-2H3,(H,33,34).
What are the key properties of 6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carbonitrile?
6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carbonitrile has a molecular weight of 536.66 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 135145569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).