6-[7-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]quinoline

C26H20N6O2S — CID 168773594

IUPAC6-[7-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]quinoline
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4ncccc4c3)c3c(-c4cnn(C)c4)ncnc32)cc1
InChIInChI=1S/C26H20N6O2S/c1-17-5-8-21(9-6-17)35(33,34)32-15-22(18-7-10-23-19(12-18)4-3-11-27-23)24-25(28-16-29-26(24)32)20-13-30-31(2)14-20/h3-16H,1-2H3
InChIKeyZZIBMGQYURNPHJ-UHFFFAOYSA-N
MW480.55 g/mol
LogP4.59
Rot. Bonds4

About 6-[7-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]quinoline

6-[7-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]quinoline (PubChem CID 168773594) has the molecular formula C26H20N6O2S and a molecular weight of 480.55 g/mol. Its IUPAC name is 6-[7-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]quinoline.

Molecular Properties

Compound Name6-[7-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]quinoline
PubChem CID168773594
Molecular FormulaC26H20N6O2S
Molecular Weight480.55 g/mol
Exact Mass480.14
IUPAC Name6-[7-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]quinoline
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4ncccc4c3)c3c(-c4cnn(C)c4)ncnc32)cc1
InChIInChI=1S/C26H20N6O2S/c1-17-5-8-21(9-6-17)35(33,34)32-15-22(18-7-10-23-19(12-18)4-3-11-27-23)24-25(28-16-29-26(24)32)20-13-30-31(2)14-20/h3-16H,1-2H3
InChIKeyZZIBMGQYURNPHJ-UHFFFAOYSA-N
XLogP4.59
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-chloro-1-(4-methylphenyl)sulfonyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 118190178
4-fluoro-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 146169459
4-methyl-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzenesulfonamide
CID 121022847
1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 69081244
6-(4-methylsulfonylphenyl)quinoline
CID 72888822
[3-[7-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol
CID 86706954
6-(1-methylpyrazol-4-yl)-N-quinolin-6-ylquinazolin-4-amine
CID 127045266
6-[[5-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 58514895
4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 90226236
6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carbonitrile
CID 135145569
5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-ylpyrrolo[2,3-b]pyrazine
CID 66764195
3-(3-aminoquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 135145905

Frequently Asked Questions

What is the IUPAC name of 6-[7-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]quinoline?
The IUPAC name of 6-[7-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]quinoline (CID 168773594) is 6-[7-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]quinoline.
What is the SMILES notation for 6-[7-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]quinoline?
The canonical SMILES for 6-[7-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]quinoline is Cc1ccc(S(=O)(=O)n2cc(-c3ccc4ncccc4c3)c3c(-c4cnn(C)c4)ncnc32)cc1.
What is the InChIKey of 6-[7-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]quinoline?
The InChIKey is ZZIBMGQYURNPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O2S/c1-17-5-8-21(9-6-17)35(33,34)32-15-22(18-7-10-23-19(12-18)4-3-11-27-23)24-25(28-16-29-26(24)32)20-13-30-31(2)14-20/h3-16H,1-2H3.
What are the key properties of 6-[7-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]quinoline?
6-[7-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]quinoline has a molecular weight of 480.55 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]quinoline is sourced from PubChem (CID 168773594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).