ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate

C22H18ClFN4O3 — CID 118348096

IUPACethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3Cl)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C22H18ClFN4O3/c1-2-31-17(29)10-12-6-8-13(9-7-12)26-21-19-16(11-25-22(19)30)27-20(28-21)18-14(23)4-3-5-15(18)24/h3-9H,2,10-11H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyGXMQRLDGLUZWIY-UHFFFAOYSA-N
MW440.86 g/mol
LogP4.03
Rot. Bonds6

About ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate

ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate (PubChem CID 118348096) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate
PubChem CID118348096
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC Nameethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3Cl)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C22H18ClFN4O3/c1-2-31-17(29)10-12-6-8-13(9-7-12)26-21-19-16(11-25-22(19)30)27-20(28-21)18-14(23)4-3-5-15(18)24/h3-9H,2,10-11H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyGXMQRLDGLUZWIY-UHFFFAOYSA-N
XLogP4.03
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate (CID 118348096) is ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3Cl)nc3c2C(=O)NC3)cc1.
What is the InChIKey of ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate?
The InChIKey is GXMQRLDGLUZWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c1-2-31-17(29)10-12-6-8-13(9-7-12)26-21-19-16(11-25-22(19)30)27-20(28-21)18-14(23)4-3-5-15(18)24/h3-9H,2,10-11H2,1H3,(H,25,30)(H,26,27,28).
What are the key properties of ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate?
ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate has a molecular weight of 440.86 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate is sourced from PubChem (CID 118348096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).