6-[5-[(3,5-difluorophenyl)methylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine

C19H20F2N6O2S — CID 155799527

IUPAC6-[5-[(3,5-difluorophenyl)methylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine
SMILESCn1cnc2c(N3CC4CN(S(=O)(=O)Cc5cc(F)cc(F)c5)CC4C3)ncnc21
InChIInChI=1S/C19H20F2N6O2S/c1-25-11-24-17-18(25)22-10-23-19(17)26-5-13-7-27(8-14(13)6-26)30(28,29)9-12-2-15(20)4-16(21)3-12/h2-4,10-11,13-14H,5-9H2,1H3
InChIKeyXSGKQTMPQXGWNE-UHFFFAOYSA-N
MW434.47 g/mol
LogP1.54
Rot. Bonds4

About 6-[5-[(3,5-difluorophenyl)methylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine

6-[5-[(3,5-difluorophenyl)methylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine (PubChem CID 155799527) has the molecular formula C19H20F2N6O2S and a molecular weight of 434.47 g/mol. Its IUPAC name is 6-[5-[(3,5-difluorophenyl)methylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine.

Molecular Properties

Compound Name6-[5-[(3,5-difluorophenyl)methylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine
PubChem CID155799527
Molecular FormulaC19H20F2N6O2S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC Name6-[5-[(3,5-difluorophenyl)methylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine
SMILESCn1cnc2c(N3CC4CN(S(=O)(=O)Cc5cc(F)cc(F)c5)CC4C3)ncnc21
InChIInChI=1S/C19H20F2N6O2S/c1-25-11-24-17-18(25)22-10-23-19(17)26-5-13-7-27(8-14(13)6-26)30(28,29)9-12-2-15(20)4-16(21)3-12/h2-4,10-11,13-14H,5-9H2,1H3
InChIKeyXSGKQTMPQXGWNE-UHFFFAOYSA-N
XLogP1.54
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-Tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(2-methylsulfonylphenyl)methyl]purine
CID 86765033
2-Tert-butyl-9-[(2-methylsulfonylphenyl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine
CID 117687168
9-[(2-fluorophenyl)methyl]-N-methylpurin-6-amine;methanesulfonic acid
CID 44295018
3-[2-(4-Fluorophenyl)-3H-imidazo[4,5-B]pyridin-3-YL]-1-(propane-1-sulfonyl)pyrrolidine
CID 53186967
3-Ethyl-2-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridine
CID 53194805
2-[1-[(3-Fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-3-(2-methylpropyl)imidazo[4,5-c]pyridine
CID 71835875
2-[1-[(2-Fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-3-(2-methylpropyl)imidazo[4,5-c]pyridine
CID 71835876
2-[1-[(2-Fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-3-propan-2-ylimidazo[4,5-c]pyridine
CID 71835907
2-({1-[(3-fluorobenzyl)sulfonyl]tetrahydro-1H-pyrrol-3-yl}methyl)-3-isobutyl-3H-imidazo[4,5-b]pyridine
CID 83272668
2-[1-(benzylsulfonyl)tetrahydro-1H-pyrrol-3-yl]-3-ethyl-3H-imidazo[4,5-b]pyridine
CID 53191294
N,N-diethyl-9-tosyl-9h-purin-6-amine
CID 71499343
12-[(3aR,6aS)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 67997939

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3,5-difluorophenyl)methylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine?
The IUPAC name of 6-[5-[(3,5-difluorophenyl)methylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine (CID 155799527) is 6-[5-[(3,5-difluorophenyl)methylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine.
What is the SMILES notation for 6-[5-[(3,5-difluorophenyl)methylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine?
The canonical SMILES for 6-[5-[(3,5-difluorophenyl)methylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine is Cn1cnc2c(N3CC4CN(S(=O)(=O)Cc5cc(F)cc(F)c5)CC4C3)ncnc21.
What is the InChIKey of 6-[5-[(3,5-difluorophenyl)methylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine?
The InChIKey is XSGKQTMPQXGWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N6O2S/c1-25-11-24-17-18(25)22-10-23-19(17)26-5-13-7-27(8-14(13)6-26)30(28,29)9-12-2-15(20)4-16(21)3-12/h2-4,10-11,13-14H,5-9H2,1H3.
What are the key properties of 6-[5-[(3,5-difluorophenyl)methylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine?
6-[5-[(3,5-difluorophenyl)methylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine has a molecular weight of 434.47 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3,5-difluorophenyl)methylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine is sourced from PubChem (CID 155799527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).