(2S)-1-[[6-(2,4-difluorophenoxy)-1-(3-dimethylsilylpropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol

C20H27F2N5O3Si — CID 137329687

IUPAC(2S)-1-[[6-(2,4-difluorophenoxy)-1-(3-dimethylsilylpropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1nc(Oc2ccc(F)cc2F)nc2c1cnn2COCCC[SiH](C)C
InChIInChI=1S/C20H27F2N5O3Si/c1-13(28)10-23-18-15-11-24-27(12-29-7-4-8-31(2)3)19(15)26-20(25-18)30-17-6-5-14(21)9-16(17)22/h5-6,9,11,13,28,31H,4,7-8,10,12H2,1-3H3,(H,23,25,26)/t13-/m0/s1
InChIKeyICHSXVUPSMPJSW-ZDUSSCGKSA-N
MW451.55 g/mol
LogP3.54
Rot. Bonds11

About (2S)-1-[[6-(2,4-difluorophenoxy)-1-(3-dimethylsilylpropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol

(2S)-1-[[6-(2,4-difluorophenoxy)-1-(3-dimethylsilylpropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol (PubChem CID 137329687) has the molecular formula C20H27F2N5O3Si and a molecular weight of 451.55 g/mol. Its IUPAC name is (2S)-1-[[6-(2,4-difluorophenoxy)-1-(3-dimethylsilylpropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[6-(2,4-difluorophenoxy)-1-(3-dimethylsilylpropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
PubChem CID137329687
Molecular FormulaC20H27F2N5O3Si
Molecular Weight451.55 g/mol
Exact Mass451.19
IUPAC Name(2S)-1-[[6-(2,4-difluorophenoxy)-1-(3-dimethylsilylpropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1nc(Oc2ccc(F)cc2F)nc2c1cnn2COCCC[SiH](C)C
InChIInChI=1S/C20H27F2N5O3Si/c1-13(28)10-23-18-15-11-24-27(12-29-7-4-8-31(2)3)19(15)26-20(25-18)30-17-6-5-14(21)9-16(17)22/h5-6,9,11,13,28,31H,4,7-8,10,12H2,1-3H3,(H,23,25,26)/t13-/m0/s1
InChIKeyICHSXVUPSMPJSW-ZDUSSCGKSA-N
XLogP3.54
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.54
H-Bond Donors ≤ 52
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

6-(2,4-Difluorophenoxy)-N-(Tetrahydro-2h-Pyran-4-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Amine
CID 44517636
6-(2,4-difluorophenoxy)-N-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 15953837
2-(4-(4-(Trifluoromethoxy)phenylamino)-1h-pyrazolo[3,4-d]pyrimidin-1-yl)ethanol
CID 42633116
2-[[1-(4-Methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol
CID 4581219
2-[[1-(4-Methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 7150063
N6-(2-Methoxyethyl)-N4-[(2-methoxyphenyl)methyl]-1-methyl-1H-pyrazolo[3,4-D]pyrimidine-4,6-diamine
CID 16028097
2-(4-(4-(Trifluoromethoxy)phenylamino)-2h-pyrazolo[3,4-d]pyrimidin-2-yl)ethanol
CID 42633666
N4-[(2-Methoxyphenyl)methyl]-N6-(3-methoxypropyl)-1-methyl-1H-pyrazolo[3,4-D]pyrimidine-4,6-diamine
CID 16028114
2-({4-[(4-methoxyphenyl)amino]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)ethanol
CID 16456719
N-(2,6-difluoro-3-methoxybenzyl)-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 56904775
6-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 70737869
2-[2-Hydroxyethyl-[4-[(4-methoxyphenyl)methylamino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
CID 177372534

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(2,4-difluorophenoxy)-1-(3-dimethylsilylpropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[6-(2,4-difluorophenoxy)-1-(3-dimethylsilylpropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol (CID 137329687) is (2S)-1-[[6-(2,4-difluorophenoxy)-1-(3-dimethylsilylpropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[6-(2,4-difluorophenoxy)-1-(3-dimethylsilylpropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[6-(2,4-difluorophenoxy)-1-(3-dimethylsilylpropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol is C[C@H](O)CNc1nc(Oc2ccc(F)cc2F)nc2c1cnn2COCCC[SiH](C)C.
What is the InChIKey of (2S)-1-[[6-(2,4-difluorophenoxy)-1-(3-dimethylsilylpropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol?
The InChIKey is ICHSXVUPSMPJSW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H27F2N5O3Si/c1-13(28)10-23-18-15-11-24-27(12-29-7-4-8-31(2)3)19(15)26-20(25-18)30-17-6-5-14(21)9-16(17)22/h5-6,9,11,13,28,31H,4,7-8,10,12H2,1-3H3,(H,23,25,26)/t13-/m0/s1.
What are the key properties of (2S)-1-[[6-(2,4-difluorophenoxy)-1-(3-dimethylsilylpropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol?
(2S)-1-[[6-(2,4-difluorophenoxy)-1-(3-dimethylsilylpropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol has a molecular weight of 451.55 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(2,4-difluorophenoxy)-1-(3-dimethylsilylpropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 137329687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).