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

C22H27FN4O4S2 — CID 58017011

IUPACpropan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Sc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C22H27FN4O4S2/c1-14(2)31-22(28)26-9-6-15(7-10-26)32-21-17-8-11-27(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
InChIKeyYEZQIIRCXXNHPM-UHFFFAOYSA-N
MW494.61 g/mol
LogP3.81
Rot. Bonds5

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

propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate (PubChem CID 58017011) has the molecular formula C22H27FN4O4S2 and a molecular weight of 494.61 g/mol. Its IUPAC name is propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate
PubChem CID58017011
Molecular FormulaC22H27FN4O4S2
Molecular Weight494.61 g/mol
Exact Mass494.15
IUPAC Namepropan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Sc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C22H27FN4O4S2/c1-14(2)31-22(28)26-9-6-15(7-10-26)32-21-17-8-11-27(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
InChIKeyYEZQIIRCXXNHPM-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate (CID 58017011) is propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Sc2ncnc3c2CCN3c2ccc(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]sulfanyl]piperidine-1-carboxylate?
The InChIKey is YEZQIIRCXXNHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4S2/c1-14(2)31-22(28)26-9-6-15(7-10-26)32-21-17-8-11-27(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 propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate?
propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate has a molecular weight of 494.61 g/mol, XLogP of 3.81, 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]sulfanyl]piperidine-1-carboxylate is sourced from PubChem (CID 58017011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).