ethyl 2-[[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate

C18H19N5O3S — CID 654950

IUPACethyl 2-[[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1
InChIInChI=1S/C18H19N5O3S/c1-3-26-16(25)9-19-15(24)10-27-18-14-8-22-23(17(14)20-11-21-18)13-6-4-12(2)5-7-13/h4-8,11H,3,9-10H2,1-2H3,(H,19,24)
InChIKeyNPHCZNOPEREMOT-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.90
Rot. Bonds7

About ethyl 2-[[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate

ethyl 2-[[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate (PubChem CID 654950) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate
PubChem CID654950
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Nameethyl 2-[[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1
InChIInChI=1S/C18H19N5O3S/c1-3-26-16(25)9-19-15(24)10-27-18-14-8-22-23(17(14)20-11-21-18)13-6-4-12(2)5-7-13/h4-8,11H,3,9-10H2,1-2H3,(H,19,24)
InChIKeyNPHCZNOPEREMOT-UHFFFAOYSA-N
XLogP1.90
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-tert-butyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 859496
Methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetate
CID 7199975
N-(oxolan-2-ylmethyl)-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 16312568
[2-(1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetylamino]-acetic acid ethyl ester
CID 645281
ethyl 2-(2-((1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)acetamido)acetate
CID 652284
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N,N-diethylacetamide
CID 665455
ethyl N-{[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetyl}glycinate
CID 665742
N-(4-Acetylamino-phenyl)-2-(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetamide
CID 3652913
ethyl 2-((1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)acetate
CID 654052
N-[4-(4-Morpholin-4-yl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]acetamide
CID 44607003
{2-[1-(4-Methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-acetylamino}-acetic acid ethyl ester
CID 645541
(1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetic acid isopropyl ester
CID 645916

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate (CID 654950) is ethyl 2-[[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate?
The InChIKey is NPHCZNOPEREMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-3-26-16(25)9-19-15(24)10-27-18-14-8-22-23(17(14)20-11-21-18)13-6-4-12(2)5-7-13/h4-8,11H,3,9-10H2,1-2H3,(H,19,24).
What are the key properties of ethyl 2-[[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate?
ethyl 2-[[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate has a molecular weight of 385.45 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate is sourced from PubChem (CID 654950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).