4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid

C17H27N5O4Si — CID 140776895

IUPAC4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(C(=O)O)c2c(N[C@@H]3CCC[C@H]3O)ncnc21
InChIInChI=1S/C17H27N5O4Si/c1-27(2,3)8-7-26-10-22-16-13(14(21-22)17(24)25)15(18-9-19-16)20-11-5-4-6-12(11)23/h9,11-12,23H,4-8,10H2,1-3H3,(H,24,25)(H,18,19,20)/t11-,12-/m1/s1
InChIKeyPGTMGJIVVGWLCS-VXGBXAGGSA-N
MW393.52 g/mol
LogP2.16
Rot. Bonds8

About 4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid

4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid (PubChem CID 140776895) has the molecular formula C17H27N5O4Si and a molecular weight of 393.52 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
PubChem CID140776895
Molecular FormulaC17H27N5O4Si
Molecular Weight393.52 g/mol
Exact Mass393.18
IUPAC Name4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(C(=O)O)c2c(N[C@@H]3CCC[C@H]3O)ncnc21
InChIInChI=1S/C17H27N5O4Si/c1-27(2,3)8-7-26-10-22-16-13(14(21-22)17(24)25)15(18-9-19-16)20-11-5-4-6-12(11)23/h9,11-12,23H,4-8,10H2,1-3H3,(H,24,25)(H,18,19,20)/t11-,12-/m1/s1
InChIKeyPGTMGJIVVGWLCS-VXGBXAGGSA-N
XLogP2.16
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

trans-(1R,2R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
CID 140776898
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
4-oxo-1-(2-trimethylsilylethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylic acid
CID 140776896
4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 138701466
trans-(1R,2R)-2-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]amino]cyclopentan-1-ol
CID 175146402
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
1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone
CID 156716995
tert-butyl (3R)-3-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 140780943
tert-butyl (3R)-3-[[5-(cyclopropylmethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 153450172
cis-(1R,2S)-2-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol
CID 167830463
5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylic acid
CID 90037045
2-[(6-hydrazinyl-5-methylpyrimidin-4-yl)amino]cyclohexan-1-ol
CID 80919271

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid?
The IUPAC name of 4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid (CID 140776895) is 4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid?
The canonical SMILES for 4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid is C[Si](C)(C)CCOCn1nc(C(=O)O)c2c(N[C@@H]3CCC[C@H]3O)ncnc21.
What is the InChIKey of 4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid?
The InChIKey is PGTMGJIVVGWLCS-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H27N5O4Si/c1-27(2,3)8-7-26-10-22-16-13(14(21-22)17(24)25)15(18-9-19-16)20-11-5-4-6-12(11)23/h9,11-12,23H,4-8,10H2,1-3H3,(H,24,25)(H,18,19,20)/t11-,12-/m1/s1.
What are the key properties of 4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid?
4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid has a molecular weight of 393.52 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 140776895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).