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

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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).