N-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

C18H19N5O3 — CID 157118140

IUPACN-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
SMILESCC[C@H]1O[C@@H](n2ncc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1O
InChIInChI=1S/C18H19N5O3/c1-2-14-13(24)8-15(26-14)23-17-12(9-21-23)16(19-10-20-17)22-18(25)11-6-4-3-5-7-11/h3-7,9-10,13-15,24H,2,8H2,1H3,(H,19,20,22,25)/t13-,14+,15+/m0/s1
InChIKeyLJGXZLCJUWEUNC-RRFJBIMHSA-N
MW353.38 g/mol
LogP2.14
Rot. Bonds4

About N-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

N-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (PubChem CID 157118140) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is N-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
PubChem CID157118140
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC NameN-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
SMILESCC[C@H]1O[C@@H](n2ncc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1O
InChIInChI=1S/C18H19N5O3/c1-2-14-13(24)8-15(26-14)23-17-12(9-21-23)16(19-10-20-17)22-18(25)11-6-4-3-5-7-11/h3-7,9-10,13-15,24H,2,8H2,1H3,(H,19,20,22,25)/t13-,14+,15+/m0/s1
InChIKeyLJGXZLCJUWEUNC-RRFJBIMHSA-N
XLogP2.14
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[7-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-yl]benzamide
CID 126585080
N-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
CID 59289252
N-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 157138943
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 167636315
[(2R,3R,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] 4-nitrobenzoate
CID 163646996
(2R,3S,5R)-2-(hydroxymethyl)-5-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol
CID 14410743
N-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-8-iodopurin-6-yl]benzamide
CID 176808499
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876
(2R,3S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 14188467
[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 166430198
N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]-2-phenoxyacetamide
CID 174181348

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (CID 157118140) is N-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is CC[C@H]1O[C@@H](n2ncc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1O.
What is the InChIKey of N-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
The InChIKey is LJGXZLCJUWEUNC-RRFJBIMHSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-2-14-13(24)8-15(26-14)23-17-12(9-21-23)16(19-10-20-17)22-18(25)11-6-4-3-5-7-11/h3-7,9-10,13-15,24H,2,8H2,1H3,(H,19,20,22,25)/t13-,14+,15+/m0/s1.
What are the key properties of N-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
N-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide has a molecular weight of 353.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 157118140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).