ethyl 2-oxo-2-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]acetate

C18H26N6O3S — CID 16904148

IUPACethyl 2-oxo-2-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]acetate
SMILESCCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)C(=O)OCC)c2n1
InChIInChI=1S/C18H26N6O3S/c1-3-11-28-18-21-14(23-8-5-6-9-23)13-12-20-24(15(13)22-18)10-7-19-16(25)17(26)27-4-2/h12H,3-11H2,1-2H3,(H,19,25)
InChIKeyLILPZSOPWYHKIV-UHFFFAOYSA-N
MW406.51 g/mol
LogP1.61
Rot. Bonds8

About ethyl 2-oxo-2-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]acetate

ethyl 2-oxo-2-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]acetate (PubChem CID 16904148) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is ethyl 2-oxo-2-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]acetate
PubChem CID16904148
Molecular FormulaC18H26N6O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC Nameethyl 2-oxo-2-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]acetate
SMILESCCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)C(=O)OCC)c2n1
InChIInChI=1S/C18H26N6O3S/c1-3-11-28-18-21-14(23-8-5-6-9-23)13-12-20-24(15(13)22-18)10-7-19-16(25)17(26)27-4-2/h12H,3-11H2,1-2H3,(H,19,25)
InChIKeyLILPZSOPWYHKIV-UHFFFAOYSA-N
XLogP1.61
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16904005
N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16903863
2-chloro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16903886
4-butyl-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexane-1-carboxamide
CID 16904017
4-chloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16904028
ethyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]-2-oxoacetate
CID 16905461
2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16903918
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16902830
2-ethoxy-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16903898
N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 16904162
2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16904065
2-(3-methylphenoxy)-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16903955

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]acetate?
The IUPAC name of ethyl 2-oxo-2-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]acetate (CID 16904148) is ethyl 2-oxo-2-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]acetate?
The canonical SMILES for ethyl 2-oxo-2-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]acetate is CCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)C(=O)OCC)c2n1.
What is the InChIKey of ethyl 2-oxo-2-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]acetate?
The InChIKey is LILPZSOPWYHKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-3-11-28-18-21-14(23-8-5-6-9-23)13-12-20-24(15(13)22-18)10-7-19-16(25)17(26)27-4-2/h12H,3-11H2,1-2H3,(H,19,25).
What are the key properties of ethyl 2-oxo-2-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]acetate?
ethyl 2-oxo-2-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]acetate has a molecular weight of 406.51 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]acetate is sourced from PubChem (CID 16904148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).