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

C22H27FN4O3S — CID 69069324

IUPACmethyl 2-ethyl-4-[[7-(2-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCCC1CC(Oc2ncnc3c2CCN3c2ccc(SC)cc2F)CCN1C(=O)OC
InChIInChI=1S/C22H27FN4O3S/c1-4-14-11-15(7-9-26(14)22(28)29-2)30-21-17-8-10-27(20(17)24-13-25-21)19-6-5-16(31-3)12-18(19)23/h5-6,12-15H,4,7-11H2,1-3H3
InChIKeyWLVOUPRGLFIHKE-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.42
Rot. Bonds5

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

methyl 2-ethyl-4-[[7-(2-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (PubChem CID 69069324) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl 2-ethyl-4-[[7-(2-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[[7-(2-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
PubChem CID69069324
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Namemethyl 2-ethyl-4-[[7-(2-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCCC1CC(Oc2ncnc3c2CCN3c2ccc(SC)cc2F)CCN1C(=O)OC
InChIInChI=1S/C22H27FN4O3S/c1-4-14-11-15(7-9-26(14)22(28)29-2)30-21-17-8-10-27(20(17)24-13-25-21)19-6-5-16(31-3)12-18(19)23/h5-6,12-15H,4,7-11H2,1-3H3
InChIKeyWLVOUPRGLFIHKE-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 methyl 2-ethyl-4-[[7-(2-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of methyl 2-ethyl-4-[[7-(2-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (CID 69069324) is methyl 2-ethyl-4-[[7-(2-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for methyl 2-ethyl-4-[[7-(2-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for methyl 2-ethyl-4-[[7-(2-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is CCC1CC(Oc2ncnc3c2CCN3c2ccc(SC)cc2F)CCN1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[[7-(2-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The InChIKey is WLVOUPRGLFIHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-4-14-11-15(7-9-26(14)22(28)29-2)30-21-17-8-10-27(20(17)24-13-25-21)19-6-5-16(31-3)12-18(19)23/h5-6,12-15H,4,7-11H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-[[7-(2-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
methyl 2-ethyl-4-[[7-(2-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 methyl 2-ethyl-4-[[7-(2-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 69069324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).