methyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate

C22H25N5O4S — CID 175580443

IUPACmethyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate
SMILESCOC(=O)C1CNCCN1c1ncnc2c1c(C1CC1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25N5O4S/c1-14-3-7-16(8-4-14)32(29,30)27-12-17(15-5-6-15)19-20(24-13-25-21(19)27)26-10-9-23-11-18(26)22(28)31-2/h3-4,7-8,12-13,15,18,23H,5-6,9-11H2,1-2H3
InChIKeyOYUKYYDKMFDOGM-UHFFFAOYSA-N
MW455.54 g/mol
LogP1.81
Rot. Bonds5

About methyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate

methyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate (PubChem CID 175580443) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is methyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate
PubChem CID175580443
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Namemethyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate
SMILESCOC(=O)C1CNCCN1c1ncnc2c1c(C1CC1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25N5O4S/c1-14-3-7-16(8-4-14)32(29,30)27-12-17(15-5-6-15)19-20(24-13-25-21(19)27)26-10-9-23-11-18(26)22(28)31-2/h3-4,7-8,12-13,15,18,23H,5-6,9-11H2,1-2H3
InChIKeyOYUKYYDKMFDOGM-UHFFFAOYSA-N
XLogP1.81
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate with MolForge

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Related Compounds

methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate
CID 10736622
tert-butyl (2S)-4-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580335
tert-butyl 4-[5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175580382
[3-[7-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol
CID 86706954
methyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate
CID 158402016
1-(4-methylphenyl)sulfonyl-3-piperidin-4-ylindole
CID 58017354
6-fluoro-1-(4-methylphenyl)sulfonyl-3-piperidin-4-ylpyrrolo[3,2-b]pyridine
CID 170426402
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
4-cyclopropyl-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-3-carbaldehyde
CID 174175576
methyl 1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylate
CID 101422096
methyl 4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 67231647

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate?
The IUPAC name of methyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate (CID 175580443) is methyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate.
What is the SMILES notation for methyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate?
The canonical SMILES for methyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate is COC(=O)C1CNCCN1c1ncnc2c1c(C1CC1)cn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate?
The InChIKey is OYUKYYDKMFDOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-14-3-7-16(8-4-14)32(29,30)27-12-17(15-5-6-15)19-20(24-13-25-21(19)27)26-10-9-23-11-18(26)22(28)31-2/h3-4,7-8,12-13,15,18,23H,5-6,9-11H2,1-2H3.
What are the key properties of methyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate?
methyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate is sourced from PubChem (CID 175580443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).