[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone

C22H23FN6O4S — CID 69059621

IUPAC[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone
SMILESCS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(C(=O)n5ccnc5)CC4)ncnc32)c(F)c1
InChIInChI=1S/C22H23FN6O4S/c1-34(31,32)16-2-3-19(18(23)12-16)29-10-6-17-20(29)25-13-26-21(17)33-15-4-8-27(9-5-15)22(30)28-11-7-24-14-28/h2-3,7,11-15H,4-6,8-10H2,1H3
InChIKeyDMLZCIQGWFLNPC-UHFFFAOYSA-N
MW486.53 g/mol
LogP2.42
Rot. Bonds4

About [4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone

[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone (PubChem CID 69059621) has the molecular formula C22H23FN6O4S and a molecular weight of 486.53 g/mol. Its IUPAC name is [4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone.

Molecular Properties

Compound Name[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone
PubChem CID69059621
Molecular FormulaC22H23FN6O4S
Molecular Weight486.53 g/mol
Exact Mass486.15
IUPAC Name[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone
SMILESCS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(C(=O)n5ccnc5)CC4)ncnc32)c(F)c1
InChIInChI=1S/C22H23FN6O4S/c1-34(31,32)16-2-3-19(18(23)12-16)29-10-6-17-20(29)25-13-26-21(17)33-15-4-8-27(9-5-15)22(30)28-11-7-24-14-28/h2-3,7,11-15H,4-6,8-10H2,1H3
InChIKeyDMLZCIQGWFLNPC-UHFFFAOYSA-N
XLogP2.42
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone?
The IUPAC name of [4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone (CID 69059621) is [4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone.
What is the SMILES notation for [4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone?
The canonical SMILES for [4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone is CS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(C(=O)n5ccnc5)CC4)ncnc32)c(F)c1.
What is the InChIKey of [4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone?
The InChIKey is DMLZCIQGWFLNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O4S/c1-34(31,32)16-2-3-19(18(23)12-16)29-10-6-17-20(29)25-13-26-21(17)33-15-4-8-27(9-5-15)22(30)28-11-7-24-14-28/h2-3,7,11-15H,4-6,8-10H2,1H3.
What are the key properties of [4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone?
[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone has a molecular weight of 486.53 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone is sourced from PubChem (CID 69059621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).