methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol

C35H57BrF2N10O6Si2 — CID 159946390

IUPACmethane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol
SMILESC.COC(=O)c1nn(COCC[Si](C)(C)C)c2ncnc(NC3CC[C@H](F)[C@H]3O)c12.C[Si](C)(C)CCOCn1nc(Br)c2c(NC3CC[C@H](F)[C@H]3O)ncnc21
InChIInChI=1S/C18H28FN5O4Si.C16H25BrFN5O2Si.CH4/c1-27-18(26)14-13-16(22-12-6-5-11(19)15(12)25)20-9-21-17(13)24(23-14)10-28-7-8-29(2,3)4;1-26(2,3)7-6-25-9-23-16-12(14(17)22-23)15(19-8-20-16)21-11-5-4-10(18)13(11)24;/h9,11-12,15,25H,5-8,10H2,1-4H3,(H,20,21,22);8,10-11,13,24H,4-7,9H2,1-3H3,(H,19,20,21);1H4/t11-,12?,15+;10-,11?,13+;/m00./s1
InChIKeyOBNVXCZGPPPKMU-DJJULEKKSA-N
MW887.98 g/mol
LogP6.01
Rot. Bonds15

About methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol

methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol (PubChem CID 159946390) has the molecular formula C35H57BrF2N10O6Si2 and a molecular weight of 887.98 g/mol. Its IUPAC name is methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol.

Molecular Properties

Compound Namemethane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol
PubChem CID159946390
Molecular FormulaC35H57BrF2N10O6Si2
Molecular Weight887.98 g/mol
Exact Mass886.32
IUPAC Namemethane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol
SMILESC.COC(=O)c1nn(COCC[Si](C)(C)C)c2ncnc(NC3CC[C@H](F)[C@H]3O)c12.C[Si](C)(C)CCOCn1nc(Br)c2c(NC3CC[C@H](F)[C@H]3O)ncnc21
InChIInChI=1S/C18H28FN5O4Si.C16H25BrFN5O2Si.CH4/c1-27-18(26)14-13-16(22-12-6-5-11(19)15(12)25)20-9-21-17(13)24(23-14)10-28-7-8-29(2,3)4;1-26(2,3)7-6-25-9-23-16-12(14(17)22-23)15(19-8-20-16)21-11-5-4-10(18)13(11)24;/h9,11-12,15,25H,5-8,10H2,1-4H3,(H,20,21,22);8,10-11,13,24H,4-7,9H2,1-3H3,(H,19,20,21);1H4/t11-,12?,15+;10-,11?,13+;/m00./s1
InChIKeyOBNVXCZGPPPKMU-DJJULEKKSA-N
XLogP6.01
TPSA196.48 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.98
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol with MolForge

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Related Compounds

methyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 138701464
4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 140776913
methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 140776929
methyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 154520513
4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 154520514
4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 140776895
methyl 4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 140776930
methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol
CID 157708139
sodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide
CID 157796297
sodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide
CID 158324914
sodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide
CID 158447776
methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol
CID 160614522

Frequently Asked Questions

What is the IUPAC name of methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol?
The IUPAC name of methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol (CID 159946390) is methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol.
What is the SMILES notation for methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol?
The canonical SMILES for methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol is C.COC(=O)c1nn(COCC[Si](C)(C)C)c2ncnc(NC3CC[C@H](F)[C@H]3O)c12.C[Si](C)(C)CCOCn1nc(Br)c2c(NC3CC[C@H](F)[C@H]3O)ncnc21.
What is the InChIKey of methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol?
The InChIKey is OBNVXCZGPPPKMU-DJJULEKKSA-N. The full InChI is InChI=1S/C18H28FN5O4Si.C16H25BrFN5O2Si.CH4/c1-27-18(26)14-13-16(22-12-6-5-11(19)15(12)25)20-9-21-17(13)24(23-14)10-28-7-8-29(2,3)4;1-26(2,3)7-6-25-9-23-16-12(14(17)22-23)15(19-8-20-16)21-11-5-4-10(18)13(11)24;/h9,11-12,15,25H,5-8,10H2,1-4H3,(H,20,21,22);8,10-11,13,24H,4-7,9H2,1-3H3,(H,19,20,21);1H4/t11-,12?,15+;10-,11?,13+;/m00./s1.
What are the key properties of methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol?
methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol has a molecular weight of 887.98 g/mol, XLogP of 6.01, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol is sourced from PubChem (CID 159946390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).