ethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate

C15H22N6O3S — CID 16900908

IUPACethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)C(=O)OCC
InChIInChI=1S/C15H22N6O3S/c1-4-6-16-11-10-9-18-21(12(10)20-15(19-11)25-3)8-7-17-13(22)14(23)24-5-2/h9H,4-8H2,1-3H3,(H,17,22)(H,16,19,20)
InChIKeyAGVQUIQGCOFKGH-UHFFFAOYSA-N
MW366.45 g/mol
LogP1.05
Rot. Bonds8

About ethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate

ethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate (PubChem CID 16900908) has the molecular formula C15H22N6O3S and a molecular weight of 366.45 g/mol. Its IUPAC name is ethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate
PubChem CID16900908
Molecular FormulaC15H22N6O3S
Molecular Weight366.45 g/mol
Exact Mass366.15
IUPAC Nameethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)C(=O)OCC
InChIInChI=1S/C15H22N6O3S/c1-4-6-16-11-10-9-18-21(12(10)20-15(19-11)25-3)8-7-17-13(22)14(23)24-5-2/h9H,4-8H2,1-3H3,(H,17,22)(H,16,19,20)
InChIKeyAGVQUIQGCOFKGH-UHFFFAOYSA-N
XLogP1.05
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate (CID 16900908) is ethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate is CCCNc1nc(SC)nc2c1cnn2CCNC(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate?
The InChIKey is AGVQUIQGCOFKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O3S/c1-4-6-16-11-10-9-18-21(12(10)20-15(19-11)25-3)8-7-17-13(22)14(23)24-5-2/h9H,4-8H2,1-3H3,(H,17,22)(H,16,19,20).
What are the key properties of ethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate?
ethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate has a molecular weight of 366.45 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate is sourced from PubChem (CID 16900908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).