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

C21H27N5O5S — CID 58017018

IUPACpropan-2-yl 4-[[7-(5-methylsulfonyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cn2)CC1
InChIInChI=1S/C21H27N5O5S/c1-14(2)30-21(27)25-9-6-15(7-10-25)31-20-17-8-11-26(19(17)23-13-24-20)18-5-4-16(12-22-18)32(3,28)29/h4-5,12-15H,6-11H2,1-3H3
InChIKeySRWRKDGAKWGNNZ-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.36
Rot. Bonds5

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

propan-2-yl 4-[[7-(5-methylsulfonyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (PubChem CID 58017018) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is propan-2-yl 4-[[7-(5-methylsulfonyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[7-(5-methylsulfonyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
PubChem CID58017018
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Namepropan-2-yl 4-[[7-(5-methylsulfonyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cn2)CC1
InChIInChI=1S/C21H27N5O5S/c1-14(2)30-21(27)25-9-6-15(7-10-25)31-20-17-8-11-26(19(17)23-13-24-20)18-5-4-16(12-22-18)32(3,28)29/h4-5,12-15H,6-11H2,1-3H3
InChIKeySRWRKDGAKWGNNZ-UHFFFAOYSA-N
XLogP2.36
TPSA114.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[1-(4-Methanesulfonyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy]-piperidine-1-carboxylic acid tert-butyl ester
CID 11282871
isopropyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 11224944
isobutyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 11271424
4-[1-(4-Methanesulfonyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy]-piperidine-1-carboxylic acid 2,2-dimethyl-propyl ester
CID 21897675
1-Methylethyl 4-((7-(2-Fluoro-4-(methylsulfonyl)phenyl)-6,7-dihydro-5H-pyrrolo(2,3-d)pyrimidin-4-yl)oxy)-1-piperidinecarboxylate
CID 23653563
S-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
CID 24896777
S-propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
CID 24896778
Tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 24897005
isopropyl 4-(6,7-dihydro-7-(4-(methylsulfonyl)phenyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 24897242
Methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 24897458
Ethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 24897459
Propan-2-yl 4-[[2-amino-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 24897885

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[7-(5-methylsulfonyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[7-(5-methylsulfonyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (CID 58017018) is propan-2-yl 4-[[7-(5-methylsulfonyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[7-(5-methylsulfonyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[7-(5-methylsulfonyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cn2)CC1.
What is the InChIKey of propan-2-yl 4-[[7-(5-methylsulfonyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The InChIKey is SRWRKDGAKWGNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-14(2)30-21(27)25-9-6-15(7-10-25)31-20-17-8-11-26(19(17)23-13-24-20)18-5-4-16(12-22-18)32(3,28)29/h4-5,12-15H,6-11H2,1-3H3.
What are the key properties of propan-2-yl 4-[[7-(5-methylsulfonyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
propan-2-yl 4-[[7-(5-methylsulfonyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[7-(5-methylsulfonyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 58017018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).