9-(2-methoxyethyl)-6-[2-[2-(trifluoromethyl)-4-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]purine

C20H22F3N7O — CID 155975112

IUPAC9-(2-methoxyethyl)-6-[2-[2-(trifluoromethyl)-4-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]purine
SMILESCOCCn1cnc2c(N3CC4CN(c5ccnc(C(F)(F)F)c5)CC4C3)ncnc21
InChIInChI=1S/C20H22F3N7O/c1-31-5-4-28-12-27-17-18(28)25-11-26-19(17)30-9-13-7-29(8-14(13)10-30)15-2-3-24-16(6-15)20(21,22)23/h2-3,6,11-14H,4-5,7-10H2,1H3
InChIKeyMSDOOIKNNJMXCJ-UHFFFAOYSA-N
MW433.44 g/mol
LogP2.46
Rot. Bonds5

About 9-(2-methoxyethyl)-6-[2-[2-(trifluoromethyl)-4-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]purine

9-(2-methoxyethyl)-6-[2-[2-(trifluoromethyl)-4-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]purine (PubChem CID 155975112) has the molecular formula C20H22F3N7O and a molecular weight of 433.44 g/mol. Its IUPAC name is 9-(2-methoxyethyl)-6-[2-[2-(trifluoromethyl)-4-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]purine.

Molecular Properties

Compound Name9-(2-methoxyethyl)-6-[2-[2-(trifluoromethyl)-4-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]purine
PubChem CID155975112
Molecular FormulaC20H22F3N7O
Molecular Weight433.44 g/mol
Exact Mass433.18
IUPAC Name9-(2-methoxyethyl)-6-[2-[2-(trifluoromethyl)-4-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]purine
SMILESCOCCn1cnc2c(N3CC4CN(c5ccnc(C(F)(F)F)c5)CC4C3)ncnc21
InChIInChI=1S/C20H22F3N7O/c1-31-5-4-28-12-27-17-18(28)25-11-26-19(17)30-9-13-7-29(8-14(13)10-30)15-2-3-24-16(6-15)20(21,22)23/h2-3,6,11-14H,4-5,7-10H2,1H3
InChIKeyMSDOOIKNNJMXCJ-UHFFFAOYSA-N
XLogP2.46
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-(2-methoxyethyl)-6-[2-[2-(trifluoromethyl)-4-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]purine with MolForge

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Related Compounds

6-(5-cyclopropylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-9-(2-methoxyethyl)purine
CID 155798991
9-(2-methoxyethyl)-6-(5-pyridin-3-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)purine
CID 155799535
(3-fluoro-2-pyridinyl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 155799370
6-[4-(4-fluorophenyl)piperazin-1-yl]-9-(2-methoxyethyl)purine
CID 154829257
9-(2-methoxyethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)purine
CID 165433645
9-(2-methoxyethyl)-6-piperazin-1-ylpurine
CID 155941203
2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyridine-3-carbonitrile
CID 155980592
(2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 155799377
6-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 155975615
6-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-9-(2-methoxyethyl)purine
CID 155798891
1-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]ethanone
CID 166601299
2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyrimidine-4-carbonitrile
CID 155798977

Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyethyl)-6-[2-[2-(trifluoromethyl)-4-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]purine?
The IUPAC name of 9-(2-methoxyethyl)-6-[2-[2-(trifluoromethyl)-4-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]purine (CID 155975112) is 9-(2-methoxyethyl)-6-[2-[2-(trifluoromethyl)-4-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]purine.
What is the SMILES notation for 9-(2-methoxyethyl)-6-[2-[2-(trifluoromethyl)-4-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]purine?
The canonical SMILES for 9-(2-methoxyethyl)-6-[2-[2-(trifluoromethyl)-4-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]purine is COCCn1cnc2c(N3CC4CN(c5ccnc(C(F)(F)F)c5)CC4C3)ncnc21.
What is the InChIKey of 9-(2-methoxyethyl)-6-[2-[2-(trifluoromethyl)-4-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]purine?
The InChIKey is MSDOOIKNNJMXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O/c1-31-5-4-28-12-27-17-18(28)25-11-26-19(17)30-9-13-7-29(8-14(13)10-30)15-2-3-24-16(6-15)20(21,22)23/h2-3,6,11-14H,4-5,7-10H2,1H3.
What are the key properties of 9-(2-methoxyethyl)-6-[2-[2-(trifluoromethyl)-4-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]purine?
9-(2-methoxyethyl)-6-[2-[2-(trifluoromethyl)-4-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]purine has a molecular weight of 433.44 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxyethyl)-6-[2-[2-(trifluoromethyl)-4-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]purine is sourced from PubChem (CID 155975112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).