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

C23H30N4O5S — CID 71462835

IUPACpropan-2-yl 4-[[7-(2-methyl-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCc1cc(S(C)(=O)=O)ccc1N1CCc2c(OC3CCN(C(=O)OC(C)C)CC3)ncnc21
InChIInChI=1S/C23H30N4O5S/c1-15(2)31-23(28)26-10-7-17(8-11-26)32-22-19-9-12-27(21(19)24-14-25-22)20-6-5-18(13-16(20)3)33(4,29)30/h5-6,13-15,17H,7-12H2,1-4H3
InChIKeyQTPXWAYFIFJGGF-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.27
Rot. Bonds5

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

propan-2-yl 4-[[7-(2-methyl-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (PubChem CID 71462835) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is propan-2-yl 4-[[7-(2-methyl-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[7-(2-methyl-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
PubChem CID71462835
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Namepropan-2-yl 4-[[7-(2-methyl-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCc1cc(S(C)(=O)=O)ccc1N1CCc2c(OC3CCN(C(=O)OC(C)C)CC3)ncnc21
InChIInChI=1S/C23H30N4O5S/c1-15(2)31-23(28)26-10-7-17(8-11-26)32-22-19-9-12-27(21(19)24-14-25-22)20-6-5-18(13-16(20)3)33(4,29)30/h5-6,13-15,17H,7-12H2,1-4H3
InChIKeyQTPXWAYFIFJGGF-UHFFFAOYSA-N
XLogP3.27
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[7-(2-methyl-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[7-(2-methyl-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (CID 71462835) is propan-2-yl 4-[[7-(2-methyl-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[7-(2-methyl-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[7-(2-methyl-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is Cc1cc(S(C)(=O)=O)ccc1N1CCc2c(OC3CCN(C(=O)OC(C)C)CC3)ncnc21.
What is the InChIKey of propan-2-yl 4-[[7-(2-methyl-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The InChIKey is QTPXWAYFIFJGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-15(2)31-23(28)26-10-7-17(8-11-26)32-22-19-9-12-27(21(19)24-14-25-22)20-6-5-18(13-16(20)3)33(4,29)30/h5-6,13-15,17H,7-12H2,1-4H3.
What are the key properties of propan-2-yl 4-[[7-(2-methyl-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
propan-2-yl 4-[[7-(2-methyl-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[7-(2-methyl-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 71462835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).