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

C24H22F2N4O3 — CID 118341429

IUPACethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C24H22F2N4O3/c1-4-33-23(32)24(2,3)13-8-10-14(11-9-13)28-21-19-17(12-27-22(19)31)29-20(30-21)18-15(25)6-5-7-16(18)26/h5-11H,4,12H2,1-3H3,(H,27,31)(H,28,29,30)
InChIKeyBYKWEBVJSJFCNC-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.25
Rot. Bonds6

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

ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate (PubChem CID 118341429) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate
PubChem CID118341429
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Nameethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C24H22F2N4O3/c1-4-33-23(32)24(2,3)13-8-10-14(11-9-13)28-21-19-17(12-27-22(19)31)29-20(30-21)18-15(25)6-5-7-16(18)26/h5-11H,4,12H2,1-3H3,(H,27,31)(H,28,29,30)
InChIKeyBYKWEBVJSJFCNC-UHFFFAOYSA-N
XLogP4.25
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.25
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-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate (CID 118341429) is ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.
What is the InChIKey of ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate?
The InChIKey is BYKWEBVJSJFCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c1-4-33-23(32)24(2,3)13-8-10-14(11-9-13)28-21-19-17(12-27-22(19)31)29-20(30-21)18-15(25)6-5-7-16(18)26/h5-11H,4,12H2,1-3H3,(H,27,31)(H,28,29,30).
What are the key properties of ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate?
ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate has a molecular weight of 452.46 g/mol, XLogP of 4.25, 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-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate is sourced from PubChem (CID 118341429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).