2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

C18H30N6O3S — CID 16904910

IUPAC2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCOCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)COCC
InChIInChI=1S/C18H30N6O3S/c1-5-26-10-8-20-16-14-11-21-24(9-7-19-15(25)12-27-6-2)17(14)23-18(22-16)28-13(3)4/h11,13H,5-10,12H2,1-4H3,(H,19,25)(H,20,22,23)
InChIKeyHDWIPYYUBWGRAN-UHFFFAOYSA-N
MW410.54 g/mol
LogP1.93
Rot. Bonds13

About 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 16904910) has the molecular formula C18H30N6O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
PubChem CID16904910
Molecular FormulaC18H30N6O3S
Molecular Weight410.54 g/mol
Exact Mass410.21
IUPAC Name2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCOCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)COCC
InChIInChI=1S/C18H30N6O3S/c1-5-26-10-8-20-16-14-11-21-24(9-7-19-15(25)12-27-6-2)17(14)23-18(22-16)28-13(3)4/h11,13H,5-10,12H2,1-4H3,(H,19,25)(H,20,22,23)
InChIKeyHDWIPYYUBWGRAN-UHFFFAOYSA-N
XLogP1.93
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901374
N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide
CID 16904984
2-ethoxy-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904466
(Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 16904968
N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide
CID 16904955
N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide
CID 16901362
N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
CID 16904954
N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 16904845
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902626
3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16903741
2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904383
N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide
CID 16904852

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 16904910) is 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is CCOCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)COCC.
What is the InChIKey of 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The InChIKey is HDWIPYYUBWGRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O3S/c1-5-26-10-8-20-16-14-11-21-24(9-7-19-15(25)12-27-6-2)17(14)23-18(22-16)28-13(3)4/h11,13H,5-10,12H2,1-4H3,(H,19,25)(H,20,22,23).
What are the key properties of 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 410.54 g/mol, XLogP of 1.93, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 16904910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).