ethyl [4-(2-methyl-3-phenylmethoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanesulfonate

C22H23N5O5S — CID 87393430

IUPACethyl [4-(2-methyl-3-phenylmethoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanesulfonate
SMILESCCOS(=O)(=O)COc1n[nH]c2ncnc(Nc3cccc(OCc4ccccc4)c3C)c12
InChIInChI=1S/C22H23N5O5S/c1-3-32-33(28,29)14-31-22-19-20(23-13-24-21(19)26-27-22)25-17-10-7-11-18(15(17)2)30-12-16-8-5-4-6-9-16/h4-11,13H,3,12,14H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyGUOWJQPTVSPBDR-UHFFFAOYSA-N
MW469.52 g/mol
LogP3.69
Rot. Bonds10

About ethyl [4-(2-methyl-3-phenylmethoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanesulfonate

ethyl [4-(2-methyl-3-phenylmethoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanesulfonate (PubChem CID 87393430) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is ethyl [4-(2-methyl-3-phenylmethoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanesulfonate.

Molecular Properties

Compound Nameethyl [4-(2-methyl-3-phenylmethoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanesulfonate
PubChem CID87393430
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Nameethyl [4-(2-methyl-3-phenylmethoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanesulfonate
SMILESCCOS(=O)(=O)COc1n[nH]c2ncnc(Nc3cccc(OCc4ccccc4)c3C)c12
InChIInChI=1S/C22H23N5O5S/c1-3-32-33(28,29)14-31-22-19-20(23-13-24-21(19)26-27-22)25-17-10-7-11-18(15(17)2)30-12-16-8-5-4-6-9-16/h4-11,13H,3,12,14H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyGUOWJQPTVSPBDR-UHFFFAOYSA-N
XLogP3.69
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl methanesulfonate
CID 11555176
6-N-benzyl-4-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 19136168
3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 67020626
4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495368
4-N-(3-chloro-2-methylphenyl)-6-N-(2-phenylethyl)pyrimidine-4,5,6-triamine
CID 22545331
2-(1H-imidazol-2-yl)-N-methyl-3-phenylmethoxyaniline
CID 162373639
(3-methyl-4-phenylmethoxy-2-pyridinyl)hydrazine
CID 70451114
ethyl 4-(2-ethoxyanilino)-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 20924864
2,3-dimethyl-4-phenylmethoxybenzenesulfonamide
CID 43342343
4-N-benzyl-3-N,3-N-dimethyl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
CID 20666587
diethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate
CID 14868458
4-N-(3-chloro-2-methylphenyl)-6-naphthalen-1-yloxypyrimidine-4,5-diamine
CID 22541350

Frequently Asked Questions

What is the IUPAC name of ethyl [4-(2-methyl-3-phenylmethoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanesulfonate?
The IUPAC name of ethyl [4-(2-methyl-3-phenylmethoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanesulfonate (CID 87393430) is ethyl [4-(2-methyl-3-phenylmethoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanesulfonate.
What is the SMILES notation for ethyl [4-(2-methyl-3-phenylmethoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanesulfonate?
The canonical SMILES for ethyl [4-(2-methyl-3-phenylmethoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanesulfonate is CCOS(=O)(=O)COc1n[nH]c2ncnc(Nc3cccc(OCc4ccccc4)c3C)c12.
What is the InChIKey of ethyl [4-(2-methyl-3-phenylmethoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanesulfonate?
The InChIKey is GUOWJQPTVSPBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-3-32-33(28,29)14-31-22-19-20(23-13-24-21(19)26-27-22)25-17-10-7-11-18(15(17)2)30-12-16-8-5-4-6-9-16/h4-11,13H,3,12,14H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of ethyl [4-(2-methyl-3-phenylmethoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanesulfonate?
ethyl [4-(2-methyl-3-phenylmethoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanesulfonate has a molecular weight of 469.52 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-(2-methyl-3-phenylmethoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanesulfonate is sourced from PubChem (CID 87393430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).