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

C22H27FN4O3S3 — CID 24899490

IUPACpropan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate
SMILESCC(C)SC(=S)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C22H27FN4O3S3/c1-14(2)32-22(31)26-9-6-15(7-10-26)30-21-17-8-11-27(20(17)24-13-25-21)19-5-4-16(12-18(19)23)33(3,28)29/h4-5,12-15H,6-11H2,1-3H3
InChIKeyNDZFDVBLVRUKHD-UHFFFAOYSA-N
MW510.68 g/mol
LogP3.98
Rot. Bonds5

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

propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate (PubChem CID 24899490) has the molecular formula C22H27FN4O3S3 and a molecular weight of 510.68 g/mol. Its IUPAC name is propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate.

Molecular Properties

Compound Namepropan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate
PubChem CID24899490
Molecular FormulaC22H27FN4O3S3
Molecular Weight510.68 g/mol
Exact Mass510.12
IUPAC Namepropan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate
SMILESCC(C)SC(=S)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C22H27FN4O3S3/c1-14(2)32-22(31)26-9-6-15(7-10-26)30-21-17-8-11-27(20(17)24-13-25-21)19-5-4-16(12-18(19)23)33(3,28)29/h4-5,12-15H,6-11H2,1-3H3
InChIKeyNDZFDVBLVRUKHD-UHFFFAOYSA-N
XLogP3.98
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate?
The IUPAC name of propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate (CID 24899490) is propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate.
What is the SMILES notation for propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate?
The canonical SMILES for propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate is CC(C)SC(=S)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1.
What is the InChIKey of propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate?
The InChIKey is NDZFDVBLVRUKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S3/c1-14(2)32-22(31)26-9-6-15(7-10-26)30-21-17-8-11-27(20(17)24-13-25-21)19-5-4-16(12-18(19)23)33(3,28)29/h4-5,12-15H,6-11H2,1-3H3.
What are the key properties of propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate?
propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate has a molecular weight of 510.68 g/mol, XLogP of 3.98, 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-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate is sourced from PubChem (CID 24899490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).