[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C27H23ClFN3O5 — CID 118389459

IUPAC[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2OC(n3cc(F)c4c(Cl)ncnc43)CC2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H23ClFN3O5/c1-15-3-7-17(8-4-15)26(33)35-13-21-20(37-27(34)18-9-5-16(2)6-10-18)11-22(36-21)32-12-19(29)23-24(28)30-14-31-25(23)32/h3-10,12,14,20-22H,11,13H2,1-2H3
InChIKeyZAOYCZJYJCHMGV-UHFFFAOYSA-N
MW523.95 g/mol
LogP5.21
Rot. Bonds6

About [5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 118389459) has the molecular formula C27H23ClFN3O5 and a molecular weight of 523.95 g/mol. Its IUPAC name is [5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID118389459
Molecular FormulaC27H23ClFN3O5
Molecular Weight523.95 g/mol
Exact Mass523.13
IUPAC Name[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2OC(n3cc(F)c4c(Cl)ncnc43)CC2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H23ClFN3O5/c1-15-3-7-17(8-4-15)26(33)35-13-21-20(37-27(34)18-9-5-16(2)6-10-18)11-22(36-21)32-12-19(29)23-24(28)30-14-31-25(23)32/h3-10,12,14,20-22H,11,13H2,1-2H3
InChIKeyZAOYCZJYJCHMGV-UHFFFAOYSA-N
XLogP5.21
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.95
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118392955
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142819876
(2R,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;[(2S,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate;[(2R,3S,5R)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;7-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine
CID 159554270
[(2R,3S,5R)-5-[2-amino-4-chloro-5-(3-chloropropyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 102311369
[(2R,3S,5R)-5-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118389441
[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-purin-9-yloxolan-2-yl]methyl 4-methylbenzoate
CID 54082596
[(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 153394971
[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 90969634
[(2R,3S,5S)-5-(2,6-dichloropurin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22839121
[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 66761339
[(2R,3S,5R)-5-[4-chloro-5-(2-hydroxyethyl)-2-methylsulfinylpyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 10675253
[(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 66738032

Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 118389459) is [5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OCC2OC(n3cc(F)c4c(Cl)ncnc43)CC2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is ZAOYCZJYJCHMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O5/c1-15-3-7-17(8-4-15)26(33)35-13-21-20(37-27(34)18-9-5-16(2)6-10-18)11-22(36-21)32-12-19(29)23-24(28)30-14-31-25(23)32/h3-10,12,14,20-22H,11,13H2,1-2H3.
What are the key properties of [5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 523.95 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 118389459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).