ethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C23H29FN6O4 — CID 86663162

IUPACethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1Cc2nc(-c3ccc(NC(=O)NCCF)cc3)nc(N3CCOC[C@@H]3C)c2C1
InChIInChI=1S/C23H29FN6O4/c1-3-34-23(32)29-12-18-19(13-29)27-20(28-21(18)30-10-11-33-14-15(30)2)16-4-6-17(7-5-16)26-22(31)25-9-8-24/h4-7,15H,3,8-14H2,1-2H3,(H2,25,26,31)/t15-/m0/s1
InChIKeyKTZNQBXCHYUTEN-HNNXBMFYSA-N
MW472.52 g/mol
LogP2.93
Rot. Bonds6

About ethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

ethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 86663162) has the molecular formula C23H29FN6O4 and a molecular weight of 472.52 g/mol. Its IUPAC name is ethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID86663162
Molecular FormulaC23H29FN6O4
Molecular Weight472.52 g/mol
Exact Mass472.22
IUPAC Nameethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1Cc2nc(-c3ccc(NC(=O)NCCF)cc3)nc(N3CCOC[C@@H]3C)c2C1
InChIInChI=1S/C23H29FN6O4/c1-3-34-23(32)29-12-18-19(13-29)27-20(28-21(18)30-10-11-33-14-15(30)2)16-4-6-17(7-5-16)26-22(31)25-9-8-24/h4-7,15H,3,8-14H2,1-2H3,(H2,25,26,31)/t15-/m0/s1
InChIKeyKTZNQBXCHYUTEN-HNNXBMFYSA-N
XLogP2.93
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

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-(2-hydroxyethyl)-3-[4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912976
1-(2-fluoroethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 86640110
2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 66686909
1-[4-[7-(2-aminoacetyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 67276592
1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912386
tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 66687179
1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 67176579
ethyl 2-[4-(cyclopropylcarbamoylamino)-2-fluorophenyl]-4-[(3R)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 66679248
1-ethyl-3-[4-[6-(2-methoxyacetyl)-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 59239098
1-[4-[6-(2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 46912888

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 86663162) is ethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CCOC(=O)N1Cc2nc(-c3ccc(NC(=O)NCCF)cc3)nc(N3CCOC[C@@H]3C)c2C1.
What is the InChIKey of ethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is KTZNQBXCHYUTEN-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H29FN6O4/c1-3-34-23(32)29-12-18-19(13-29)27-20(28-21(18)30-10-11-33-14-15(30)2)16-4-6-17(7-5-16)26-22(31)25-9-8-24/h4-7,15H,3,8-14H2,1-2H3,(H2,25,26,31)/t15-/m0/s1.
What are the key properties of ethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
ethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 86663162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).