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

C22H27FN4O4S2 — CID 24896778

IUPACS-propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
SMILESCC(C)SC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C22H27FN4O4S2/c1-14(2)32-22(28)26-9-6-15(7-10-26)31-21-17-8-11-27(20(17)24-13-25-21)19-5-4-16(12-18(19)23)33(3,29)30/h4-5,12-15H,6-11H2,1-3H3
InChIKeyDZGOEXQGQAVUPK-UHFFFAOYSA-N
MW494.61 g/mol
LogP3.82
Rot. Bonds5

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

S-propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate (PubChem CID 24896778) has the molecular formula C22H27FN4O4S2 and a molecular weight of 494.61 g/mol. Its IUPAC name is S-propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate.

Molecular Properties

Compound NameS-propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
PubChem CID24896778
Molecular FormulaC22H27FN4O4S2
Molecular Weight494.61 g/mol
Exact Mass494.15
IUPAC NameS-propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
SMILESCC(C)SC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C22H27FN4O4S2/c1-14(2)32-22(28)26-9-6-15(7-10-26)31-21-17-8-11-27(20(17)24-13-25-21)19-5-4-16(12-18(19)23)33(3,29)30/h4-5,12-15H,6-11H2,1-3H3
InChIKeyDZGOEXQGQAVUPK-UHFFFAOYSA-N
XLogP3.82
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?
The IUPAC name of 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) is S-propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate.
What is the SMILES notation for S-propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?
The canonical SMILES for S-propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate is CC(C)SC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1.
What is the InChIKey of S-propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?
The InChIKey is DZGOEXQGQAVUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4S2/c1-14(2)32-22(28)26-9-6-15(7-10-26)31-21-17-8-11-27(20(17)24-13-25-21)19-5-4-16(12-18(19)23)33(3,29)30/h4-5,12-15H,6-11H2,1-3H3.
What are the key properties of S-propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?
S-propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate has a molecular weight of 494.61 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate is sourced from PubChem (CID 24896778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).