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

C24H31FN4O5S — CID 24900240

IUPACpentyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCCCCCOC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C24H31FN4O5S/c1-3-4-5-14-33-24(30)28-11-8-17(9-12-28)34-23-19-10-13-29(22(19)26-16-27-23)21-7-6-18(15-20(21)25)35(2,31)32/h6-7,15-17H,3-5,8-14H2,1-2H3
InChIKeyGEYCESZOAZVZEZ-UHFFFAOYSA-N
MW506.60 g/mol
LogP3.88
Rot. Bonds8

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

pentyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (PubChem CID 24900240) has the molecular formula C24H31FN4O5S and a molecular weight of 506.60 g/mol. Its IUPAC name is pentyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepentyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
PubChem CID24900240
Molecular FormulaC24H31FN4O5S
Molecular Weight506.60 g/mol
Exact Mass506.20
IUPAC Namepentyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCCCCCOC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C24H31FN4O5S/c1-3-4-5-14-33-24(30)28-11-8-17(9-12-28)34-23-19-10-13-29(22(19)26-16-27-23)21-7-6-18(15-20(21)25)35(2,31)32/h6-7,15-17H,3-5,8-14H2,1-2H3
InChIKeyGEYCESZOAZVZEZ-UHFFFAOYSA-N
XLogP3.88
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of pentyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (CID 24900240) is pentyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for pentyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for pentyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is CCCCCOC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1.
What is the InChIKey of pentyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The InChIKey is GEYCESZOAZVZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O5S/c1-3-4-5-14-33-24(30)28-11-8-17(9-12-28)34-23-19-10-13-29(22(19)26-16-27-23)21-7-6-18(15-20(21)25)35(2,31)32/h6-7,15-17H,3-5,8-14H2,1-2H3.
What are the key properties of pentyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
pentyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate has a molecular weight of 506.60 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 24900240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).