methyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate

C26H27N5O5 — CID 53050810

IUPACmethyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate
SMILESCCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H27N5O5/c1-4-31-23-22(17(2)28-31)30(16-21(32)27-20-12-10-19(11-13-20)25(34)36-3)26(35)29(24(23)33)15-14-18-8-6-5-7-9-18/h5-13H,4,14-16H2,1-3H3,(H,27,32)
InChIKeyRCEAQEKFJZLILY-UHFFFAOYSA-N
MW489.53 g/mol
LogP2.36
Rot. Bonds8

About methyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate (PubChem CID 53050810) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is methyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate
PubChem CID53050810
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Namemethyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate
SMILESCCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H27N5O5/c1-4-31-23-22(17(2)28-31)30(16-21(32)27-20-12-10-19(11-13-20)25(34)36-3)26(35)29(24(23)33)15-14-18-8-6-5-7-9-18/h5-13H,4,14-16H2,1-3H3,(H,27,32)
InChIKeyRCEAQEKFJZLILY-UHFFFAOYSA-N
XLogP2.36
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53043214
2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]-N-(3-methylbutyl)acetamide
CID 53003826
2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 53023229
2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53050830
2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide
CID 53050859
N-(3,4-dimethylphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53023253
2-[2,4-dioxo-3-(2-phenylethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 27505529
2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 53062936
2-[2,4-dioxo-3-(2-phenylethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 27443487
ethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate
CID 22430059
methyl 4-[[2-[1-ethyl-3-methyl-7-oxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]benzoate
CID 53050757
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 53043189

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate (CID 53050810) is methyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate is CCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate?
The InChIKey is RCEAQEKFJZLILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5/c1-4-31-23-22(17(2)28-31)30(16-21(32)27-20-12-10-19(11-13-20)25(34)36-3)26(35)29(24(23)33)15-14-18-8-6-5-7-9-18/h5-13H,4,14-16H2,1-3H3,(H,27,32).
What are the key properties of methyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate?
methyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate has a molecular weight of 489.53 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 53050810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).