5-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1H-pyridin-2-one

C21H27N5O3S — CID 127045665

IUPAC5-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1H-pyridin-2-one
SMILESCC(C)CS(=O)(=O)n1ccc2c(-c3ccc(=O)[nH]c3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C21H27N5O3S/c1-15(2)14-30(28,29)26-7-6-17-18(16-4-5-20(27)22-13-16)12-19(23-21(17)26)25-10-8-24(3)9-11-25/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,22,27)
InChIKeyNPCMXOAZPFEQFC-UHFFFAOYSA-N
MW429.55 g/mol
LogP1.98
Rot. Bonds5

About 5-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1H-pyridin-2-one

5-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1H-pyridin-2-one (PubChem CID 127045665) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 5-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1H-pyridin-2-one
PubChem CID127045665
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name5-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1H-pyridin-2-one
SMILESCC(C)CS(=O)(=O)n1ccc2c(-c3ccc(=O)[nH]c3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C21H27N5O3S/c1-15(2)14-30(28,29)26-7-6-17-18(16-4-5-20(27)22-13-16)12-19(23-21(17)26)25-10-8-24(3)9-11-25/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,22,27)
InChIKeyNPCMXOAZPFEQFC-UHFFFAOYSA-N
XLogP1.98
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1-methylpiperidin-4-yl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
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5-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-propan-2-ylpyridin-2-one
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Ritlecitinib tosylate
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[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenyl-methanone
CID 24749372
[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenyl-methanone
CID 24749483
N-[6-[5-(sulfamoylmethyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]acetamide
CID 70692914
6-(4-Methylpiperazin-1-yl)-1-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine
CID 127045874
4-[6-(4-Methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 127046817
6-(4-Methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-pyridin-3-ylpyrrolo[2,3-b]pyridine
CID 127046963
6-(4-Methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine
CID 127046982
1-(2-Methoxyethylsulfonyl)-6-(4-methylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine
CID 127047538
1-(2-Methylpropylsulfonyl)-6-piperazin-1-yl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine
CID 127047680

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1H-pyridin-2-one (CID 127045665) is 5-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1H-pyridin-2-one is CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(=O)[nH]c3)cc(N3CCN(C)CC3)nc21.
What is the InChIKey of 5-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1H-pyridin-2-one?
The InChIKey is NPCMXOAZPFEQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-15(2)14-30(28,29)26-7-6-17-18(16-4-5-20(27)22-13-16)12-19(23-21(17)26)25-10-8-24(3)9-11-25/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,22,27).
What are the key properties of 5-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1H-pyridin-2-one?
5-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1H-pyridin-2-one has a molecular weight of 429.55 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 127045665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).