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

C22H28N4O5S — CID 24897242

IUPACpropan-2-yl 4-[[7-(4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C22H28N4O5S/c1-15(2)30-22(27)25-11-8-17(9-12-25)31-21-19-10-13-26(20(19)23-14-24-21)16-4-6-18(7-5-16)32(3,28)29/h4-7,14-15,17H,8-13H2,1-3H3
InChIKeyMWNOKVHJCIHTIX-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.96
Rot. Bonds5

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

propan-2-yl 4-[[7-(4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (PubChem CID 24897242) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is propan-2-yl 4-[[7-(4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[7-(4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
PubChem CID24897242
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Namepropan-2-yl 4-[[7-(4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C22H28N4O5S/c1-15(2)30-22(27)25-11-8-17(9-12-25)31-21-19-10-13-26(20(19)23-14-24-21)16-4-6-18(7-5-16)32(3,28)29/h4-7,14-15,17H,8-13H2,1-3H3
InChIKeyMWNOKVHJCIHTIX-UHFFFAOYSA-N
XLogP2.96
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.96
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-(4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[7-(4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (CID 24897242) is propan-2-yl 4-[[7-(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-(4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[7-(4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of propan-2-yl 4-[[7-(4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The InChIKey is MWNOKVHJCIHTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-15(2)30-22(27)25-11-8-17(9-12-25)31-21-19-10-13-26(20(19)23-14-24-21)16-4-6-18(7-5-16)32(3,28)29/h4-7,14-15,17H,8-13H2,1-3H3.
What are the key properties of propan-2-yl 4-[[7-(4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
propan-2-yl 4-[[7-(4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate has a molecular weight of 460.56 g/mol, XLogP of 2.96, 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-(4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 24897242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).