[4-[7-(benzenesulfonyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate

C22H27N5O4S — CID 174513073

IUPAC[4-[7-(benzenesulfonyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCc1cn(S(=O)(=O)c2ccccc2)c2ncnc(N3CCN(OC(=O)C(C)(C)C)CC3)c12
InChIInChI=1S/C22H27N5O4S/c1-16-14-27(32(29,30)17-8-6-5-7-9-17)20-18(16)19(23-15-24-20)25-10-12-26(13-11-25)31-21(28)22(2,3)4/h5-9,14-15H,10-13H2,1-4H3
InChIKeyZTHHVUFVEZPHJO-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.60
Rot. Bonds4

About [4-[7-(benzenesulfonyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate

[4-[7-(benzenesulfonyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174513073) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is [4-[7-(benzenesulfonyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[7-(benzenesulfonyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174513073
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name[4-[7-(benzenesulfonyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCc1cn(S(=O)(=O)c2ccccc2)c2ncnc(N3CCN(OC(=O)C(C)(C)C)CC3)c12
InChIInChI=1S/C22H27N5O4S/c1-16-14-27(32(29,30)17-8-6-5-7-9-17)20-18(16)19(23-15-24-20)25-10-12-26(13-11-25)31-21(28)22(2,3)4/h5-9,14-15H,10-13H2,1-4H3
InChIKeyZTHHVUFVEZPHJO-UHFFFAOYSA-N
XLogP2.60
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(benzenesulfonyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[7-(benzenesulfonyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate (CID 174513073) is [4-[7-(benzenesulfonyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[7-(benzenesulfonyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[7-(benzenesulfonyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate is Cc1cn(S(=O)(=O)c2ccccc2)c2ncnc(N3CCN(OC(=O)C(C)(C)C)CC3)c12.
What is the InChIKey of [4-[7-(benzenesulfonyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is ZTHHVUFVEZPHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-16-14-27(32(29,30)17-8-6-5-7-9-17)20-18(16)19(23-15-24-20)25-10-12-26(13-11-25)31-21(28)22(2,3)4/h5-9,14-15H,10-13H2,1-4H3.
What are the key properties of [4-[7-(benzenesulfonyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
[4-[7-(benzenesulfonyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 457.56 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(benzenesulfonyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174513073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).