ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C22H27FN6O4 — CID 66679236

IUPACethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(C(=O)OCC)C3)c(F)c1
InChIInChI=1S/C22H27FN6O4/c1-3-24-21(30)25-14-5-6-15(17(23)11-14)19-26-18-13-29(22(31)33-4-2)12-16(18)20(27-19)28-7-9-32-10-8-28/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H2,24,25,30)
InChIKeySKNDADUWPOZEMK-UHFFFAOYSA-N
MW458.49 g/mol
LogP2.73
Rot. Bonds5

About ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 66679236) has the molecular formula C22H27FN6O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID66679236
Molecular FormulaC22H27FN6O4
Molecular Weight458.49 g/mol
Exact Mass458.21
IUPAC Nameethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(C(=O)OCC)C3)c(F)c1
InChIInChI=1S/C22H27FN6O4/c1-3-24-21(30)25-14-5-6-15(17(23)11-14)19-26-18-13-29(22(31)33-4-2)12-16(18)20(27-19)28-7-9-32-10-8-28/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H2,24,25,30)
InChIKeySKNDADUWPOZEMK-UHFFFAOYSA-N
XLogP2.73
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59239136
ethyl 2-[4-(cyclopropylcarbamoylamino)-2-fluorophenyl]-4-[(3R)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 66679248
ethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 75252048
ethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 46913172
1-[4-(6-acetyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)phenyl]-3-ethylurea
CID 143936129
N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 46913264
1-ethyl-3-[3-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 66678975
1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride
CID 66687862
1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239355
1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 143935936
1-ethyl-3-[4-(7-methylsulfanyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 143936009
carbon dioxide;1-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-phenylurea
CID 159889745

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 66679236) is ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(C(=O)OCC)C3)c(F)c1.
What is the InChIKey of ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is SKNDADUWPOZEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O4/c1-3-24-21(30)25-14-5-6-15(17(23)11-14)19-26-18-13-29(22(31)33-4-2)12-16(18)20(27-19)28-7-9-32-10-8-28/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H2,24,25,30).
What are the key properties of ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 66679236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).