ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate

C20H23N5O4 — CID 3243625

IUPACethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2C(C)(C)C)c1=O
InChIInChI=1S/C20H23N5O4/c1-5-29-19(28)13-8-6-7-9-15(13)23-16(26)11-24-12-21-17-14(18(24)27)10-22-25(17)20(2,3)4/h6-10,12H,5,11H2,1-4H3,(H,23,26)
InChIKeyRDWHIKULCFKDMJ-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.16
Rot. Bonds5

About ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate

ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate (PubChem CID 3243625) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
PubChem CID3243625
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Nameethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2C(C)(C)C)c1=O
InChIInChI=1S/C20H23N5O4/c1-5-29-19(28)13-8-6-7-9-15(13)23-16(26)11-24-12-21-17-14(18(24)27)10-22-25(17)20(2,3)4/h6-10,12H,5,11H2,1-4H3,(H,23,26)
InChIKeyRDWHIKULCFKDMJ-UHFFFAOYSA-N
XLogP2.16
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
CID 16799467
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-ethylphenyl)acetamide
CID 7118703
ethyl 2-[[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 4612162
ethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate
CID 50826180
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 167977127
ethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 17414187
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-chlorophenyl)acetamide
CID 3245361
ethyl 5-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352802
ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 17429790
ethyl 2-[[2-[4-methyl-1-(2-methylphenyl)-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetyl]amino]benzoate
CID 16846551
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-nitrophenyl)acetamide
CID 7118729
ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate
CID 16846967

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate (CID 3243625) is ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2C(C)(C)C)c1=O.
What is the InChIKey of ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate?
The InChIKey is RDWHIKULCFKDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-5-29-19(28)13-8-6-7-9-15(13)23-16(26)11-24-12-21-17-14(18(24)27)10-22-25(17)20(2,3)4/h6-10,12H,5,11H2,1-4H3,(H,23,26).
What are the key properties of ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate?
ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate has a molecular weight of 397.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate is sourced from PubChem (CID 3243625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).