propan-2-yl 4-[[7-[4-(methylsulfonimidoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate

C22H29N5O4S — CID 58017009

IUPACpropan-2-yl 4-[[7-[4-(methylsulfonimidoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILES[H]N=S(C)(=O)c1ccc(N2CCc3c(OC4CCN(C(=O)OC(C)C)CC4)ncnc32)cc1
InChIInChI=1S/C22H29N5O4S/c1-15(2)30-22(28)26-11-8-17(9-12-26)31-21-19-10-13-27(20(19)24-14-25-21)16-4-6-18(7-5-16)32(3,23)29/h4-7,14-15,17,23H,8-13H2,1-3H3
InChIKeyPCNMDBJMIRRTKV-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.59
Rot. Bonds5

About propan-2-yl 4-[[7-[4-(methylsulfonimidoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate

propan-2-yl 4-[[7-[4-(methylsulfonimidoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (PubChem CID 58017009) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is propan-2-yl 4-[[7-[4-(methylsulfonimidoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[7-[4-(methylsulfonimidoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
PubChem CID58017009
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Namepropan-2-yl 4-[[7-[4-(methylsulfonimidoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILES[H]N=S(C)(=O)c1ccc(N2CCc3c(OC4CCN(C(=O)OC(C)C)CC4)ncnc32)cc1
InChIInChI=1S/C22H29N5O4S/c1-15(2)30-22(28)26-11-8-17(9-12-26)31-21-19-10-13-27(20(19)24-14-25-21)16-4-6-18(7-5-16)32(3,23)29/h4-7,14-15,17,23H,8-13H2,1-3H3
InChIKeyPCNMDBJMIRRTKV-UHFFFAOYSA-N
XLogP3.59
TPSA108.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl 4-[[7-(2,5-difluoro-4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 68843092
4-[[7-[4-(dimethylsulfamoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid
CID 24898316
2-methoxyethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 58017005
propan-2-yl 4-[[1-(5-methylsulfonylpyrimidin-2-yl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate
CID 58017007
[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone
CID 69059621
propan-2-yl 4-[6-[1-(dimethylsulfamoyl)piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701216
S-(3-chloropropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
CID 24897010
propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11224943
propan-2-yl 4-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58484438
propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856767
propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59566499
propan-2-yl 4-[6-[5-(2-hydroxyethylsulfonyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59566490

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[7-[4-(methylsulfonimidoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[7-[4-(methylsulfonimidoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (CID 58017009) is propan-2-yl 4-[[7-[4-(methylsulfonimidoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[7-[4-(methylsulfonimidoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[7-[4-(methylsulfonimidoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is [H]N=S(C)(=O)c1ccc(N2CCc3c(OC4CCN(C(=O)OC(C)C)CC4)ncnc32)cc1.
What is the InChIKey of propan-2-yl 4-[[7-[4-(methylsulfonimidoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The InChIKey is PCNMDBJMIRRTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-15(2)30-22(28)26-11-8-17(9-12-26)31-21-19-10-13-27(20(19)24-14-25-21)16-4-6-18(7-5-16)32(3,23)29/h4-7,14-15,17,23H,8-13H2,1-3H3.
What are the key properties of propan-2-yl 4-[[7-[4-(methylsulfonimidoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
propan-2-yl 4-[[7-[4-(methylsulfonimidoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[7-[4-(methylsulfonimidoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 58017009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).