trans-(1R,2R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol

C16H26BrN5O2Si — CID 140776898

IUPACtrans-(1R,2R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
SMILESC[Si](C)(C)CCOCn1nc(Br)c2c(N[C@@H]3CCC[C@H]3O)ncnc21
InChIInChI=1S/C16H26BrN5O2Si/c1-25(2,3)8-7-24-10-22-16-13(14(17)21-22)15(18-9-19-16)20-11-5-4-6-12(11)23/h9,11-12,23H,4-8,10H2,1-3H3,(H,18,19,20)/t11-,12-/m1/s1
InChIKeyLIXLKDPJQBKEEG-VXGBXAGGSA-N
MW428.41 g/mol
LogP3.23
Rot. Bonds7

About trans-(1R,2R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol

trans-(1R,2R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol (PubChem CID 140776898) has the molecular formula C16H26BrN5O2Si and a molecular weight of 428.41 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
PubChem CID140776898
Molecular FormulaC16H26BrN5O2Si
Molecular Weight428.41 g/mol
Exact Mass427.10
IUPAC Nametrans-(1R,2R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
SMILESC[Si](C)(C)CCOCn1nc(Br)c2c(N[C@@H]3CCC[C@H]3O)ncnc21
InChIInChI=1S/C16H26BrN5O2Si/c1-25(2,3)8-7-24-10-22-16-13(14(17)21-22)15(18-9-19-16)20-11-5-4-6-12(11)23/h9,11-12,23H,4-8,10H2,1-3H3,(H,18,19,20)/t11-,12-/m1/s1
InChIKeyLIXLKDPJQBKEEG-VXGBXAGGSA-N
XLogP3.23
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 140776895
N-[(2-bromo-5-chlorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 140776926
trans-(1R,2R)-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]cyclopentan-1-ol
CID 175146402
2-[(3,4-dibromopyrazolo[3,4-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 168933803
[(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol
CID 97009674
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133364592
2-[(5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 71562636
2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;5-bromo-4-chloro-7H-pyrrolo[3,4-d]pyrimidine;deuterio(fluoro)methane
CID 158811597
tert-butyl (3R)-3-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 140780943
2-[[3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane
CID 171781729
cis-(1R,2S)-2-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol
CID 167830463
N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide;methane
CID 160672671

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol (CID 140776898) is trans-(1R,2R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol is C[Si](C)(C)CCOCn1nc(Br)c2c(N[C@@H]3CCC[C@H]3O)ncnc21.
What is the InChIKey of trans-(1R,2R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol?
The InChIKey is LIXLKDPJQBKEEG-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H26BrN5O2Si/c1-25(2,3)8-7-24-10-22-16-13(14(17)21-22)15(18-9-19-16)20-11-5-4-6-12(11)23/h9,11-12,23H,4-8,10H2,1-3H3,(H,18,19,20)/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol?
trans-(1R,2R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol has a molecular weight of 428.41 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 140776898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).