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

C22H27FN4O3S — CID 71459321

IUPACpropan-2-yl 4-[[7-(3-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCSc1ccc(N2CCc3c(OC4CCN(C(=O)OC(C)C)CC4)ncnc32)cc1F
InChIInChI=1S/C22H27FN4O3S/c1-14(2)29-22(28)26-9-6-16(7-10-26)30-21-17-8-11-27(20(17)24-13-25-21)15-4-5-19(31-3)18(23)12-15/h4-5,12-14,16H,6-11H2,1-3H3
InChIKeyJYXXXSZLUUVWRR-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.42
Rot. Bonds5

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

propan-2-yl 4-[[7-(3-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (PubChem CID 71459321) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is propan-2-yl 4-[[7-(3-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[7-(3-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
PubChem CID71459321
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Namepropan-2-yl 4-[[7-(3-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCSc1ccc(N2CCc3c(OC4CCN(C(=O)OC(C)C)CC4)ncnc32)cc1F
InChIInChI=1S/C22H27FN4O3S/c1-14(2)29-22(28)26-9-6-16(7-10-26)30-21-17-8-11-27(20(17)24-13-25-21)15-4-5-19(31-3)18(23)12-15/h4-5,12-14,16H,6-11H2,1-3H3
InChIKeyJYXXXSZLUUVWRR-UHFFFAOYSA-N
XLogP4.42
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[7-(3-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[7-(3-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (CID 71459321) is propan-2-yl 4-[[7-(3-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[7-(3-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[7-(3-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is CSc1ccc(N2CCc3c(OC4CCN(C(=O)OC(C)C)CC4)ncnc32)cc1F.
What is the InChIKey of propan-2-yl 4-[[7-(3-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The InChIKey is JYXXXSZLUUVWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-14(2)29-22(28)26-9-6-16(7-10-26)30-21-17-8-11-27(20(17)24-13-25-21)15-4-5-19(31-3)18(23)12-15/h4-5,12-14,16H,6-11H2,1-3H3.
What are the key properties of propan-2-yl 4-[[7-(3-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
propan-2-yl 4-[[7-(3-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[7-(3-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 71459321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).