1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;ethane;methanamine

C30H39N7O5S2 — CID 143753877

IUPAC1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;ethane;methanamine
SMILESCC.CC.CN.CS(=O)(=O)c1nccc(-c2cn(C3CCOC3)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C25H22N6O5S2.2C2H6.CH5N/c1-37(32,33)25-26-10-7-22(28-25)21-15-30(19-9-12-36-16-19)29-23(21)18-13-17-8-11-31(24(17)27-14-18)38(34,35)20-5-3-2-4-6-20;3*1-2/h2-8,10-11,13-15,19H,9,12,16H2,1H3;2*1-2H3;2H2,1H3
InChIKeyJQVUVMLLAHJGDW-UHFFFAOYSA-N
MW641.82 g/mol
LogP4.59
Rot. Bonds6

About 1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;ethane;methanamine

1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;ethane;methanamine (PubChem CID 143753877) has the molecular formula C30H39N7O5S2 and a molecular weight of 641.82 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;ethane;methanamine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;ethane;methanamine
PubChem CID143753877
Molecular FormulaC30H39N7O5S2
Molecular Weight641.82 g/mol
Exact Mass641.25
IUPAC Name1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;ethane;methanamine
SMILESCC.CC.CN.CS(=O)(=O)c1nccc(-c2cn(C3CCOC3)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C25H22N6O5S2.2C2H6.CH5N/c1-37(32,33)25-26-10-7-22(28-25)21-15-30(19-9-12-36-16-19)29-23(21)18-13-17-8-11-31(24(17)27-14-18)38(34,35)20-5-3-2-4-6-20;3*1-2/h2-8,10-11,13-15,19H,9,12,16H2,1H3;2*1-2H3;2H2,1H3
InChIKeyJQVUVMLLAHJGDW-UHFFFAOYSA-N
XLogP4.59
TPSA164.95 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.82
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

4-[3-[5-(2-Methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]sulfonylmorpholine
CID 155521865
4-[1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 155513294
4-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 155538799
4-[6-(butylamino)-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide
CID 68212449
4-[6-(butylamino)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide
CID 71289195
US9725449, Example 199
CID 122686531
US9725449, Example 196
CID 122686538
US9725449, Example 197
CID 122687191
4-[4-[3-[1-(Benzenesulfonyl)indol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]morpholine
CID 60182375
4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidyl]benzenesulfonamide
CID 86718053
N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidyl]-4-methyl-benzenesulfonamide
CID 90114218
N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidyl]-4-ethyl-benzenesulfonamide
CID 90114829

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;ethane;methanamine?
The IUPAC name of 1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;ethane;methanamine (CID 143753877) is 1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;ethane;methanamine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;ethane;methanamine?
The canonical SMILES for 1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;ethane;methanamine is CC.CC.CN.CS(=O)(=O)c1nccc(-c2cn(C3CCOC3)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.
What is the InChIKey of 1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;ethane;methanamine?
The InChIKey is JQVUVMLLAHJGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O5S2.2C2H6.CH5N/c1-37(32,33)25-26-10-7-22(28-25)21-15-30(19-9-12-36-16-19)29-23(21)18-13-17-8-11-31(24(17)27-14-18)38(34,35)20-5-3-2-4-6-20;3*1-2/h2-8,10-11,13-15,19H,9,12,16H2,1H3;2*1-2H3;2H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;ethane;methanamine?
1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;ethane;methanamine has a molecular weight of 641.82 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;ethane;methanamine is sourced from PubChem (CID 143753877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).