ethyl 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate

C17H18N6O3 — CID 71539983

IUPACethyl 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c(Nc3ccc(NC(C)=O)cc3)ncnc21
InChIInChI=1S/C17H18N6O3/c1-3-26-15(25)9-23-17-14(8-20-23)16(18-10-19-17)22-13-6-4-12(5-7-13)21-11(2)24/h4-8,10H,3,9H2,1-2H3,(H,21,24)(H,18,19,22)
InChIKeyMWVYRUWADNSXJJ-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.09
Rot. Bonds6

About ethyl 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate

ethyl 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate (PubChem CID 71539983) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is ethyl 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
PubChem CID71539983
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Nameethyl 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c(Nc3ccc(NC(C)=O)cc3)ncnc21
InChIInChI=1S/C17H18N6O3/c1-3-26-15(25)9-23-17-14(8-20-23)16(18-10-19-17)22-13-6-4-12(5-7-13)21-11(2)24/h4-8,10H,3,9H2,1-2H3,(H,21,24)(H,18,19,22)
InChIKeyMWVYRUWADNSXJJ-UHFFFAOYSA-N
XLogP2.09
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

CID 25261231
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CID 44233390
CID 44233391
CID 44233391
CID 44233640
CID 44233640
CID 25229450
CID 25229450
CID 44219749
CID 44219749
CID 44232914
CID 44232914
CID 44232916
CID 44232916
CID 44232918
CID 44232918
CID 44233161
CID 44233161
CID 44233162
CID 44233162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate (CID 71539983) is ethyl 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate is CCOC(=O)Cn1ncc2c(Nc3ccc(NC(C)=O)cc3)ncnc21.
What is the InChIKey of ethyl 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The InChIKey is MWVYRUWADNSXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-3-26-15(25)9-23-17-14(8-20-23)16(18-10-19-17)22-13-6-4-12(5-7-13)21-11(2)24/h4-8,10H,3,9H2,1-2H3,(H,21,24)(H,18,19,22).
What are the key properties of ethyl 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
ethyl 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate has a molecular weight of 354.37 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-acetamidoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 71539983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).