N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide

C20H34N6O2S — CID 16901362

IUPACN-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)NCCn1ncc2c(NCCOCC)nc(SC)nc21
InChIInChI=1S/C20H34N6O2S/c1-5-8-15(9-6-2)19(27)22-10-12-26-18-16(14-23-26)17(21-11-13-28-7-3)24-20(25-18)29-4/h14-15H,5-13H2,1-4H3,(H,22,27)(H,21,24,25)
InChIKeyWCGZQSRJLDUQCQ-UHFFFAOYSA-N
MW422.60 g/mol
LogP3.33
Rot. Bonds14

About N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide

N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide (PubChem CID 16901362) has the molecular formula C20H34N6O2S and a molecular weight of 422.60 g/mol. Its IUPAC name is N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide.

Molecular Properties

Compound NameN-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide
PubChem CID16901362
Molecular FormulaC20H34N6O2S
Molecular Weight422.60 g/mol
Exact Mass422.25
IUPAC NameN-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)NCCn1ncc2c(NCCOCC)nc(SC)nc21
InChIInChI=1S/C20H34N6O2S/c1-5-8-15(9-6-2)19(27)22-10-12-26-18-16(14-23-26)17(21-11-13-28-7-3)24-20(25-18)29-4/h14-15H,5-13H2,1-4H3,(H,22,27)(H,21,24,25)
InChIKeyWCGZQSRJLDUQCQ-UHFFFAOYSA-N
XLogP3.33
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
4-chloro-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901407
N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide
CID 16901476
2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901390
2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904910
2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901458
N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3-dimethoxybenzamide
CID 16901396
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide
CID 16902538
3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16903741
N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide
CID 16901212
N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 16903728
ethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate
CID 16900908

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide?
The IUPAC name of N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide (CID 16901362) is N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide.
What is the SMILES notation for N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide?
The canonical SMILES for N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide is CCCC(CCC)C(=O)NCCn1ncc2c(NCCOCC)nc(SC)nc21.
What is the InChIKey of N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide?
The InChIKey is WCGZQSRJLDUQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O2S/c1-5-8-15(9-6-2)19(27)22-10-12-26-18-16(14-23-26)17(21-11-13-28-7-3)24-20(25-18)29-4/h14-15H,5-13H2,1-4H3,(H,22,27)(H,21,24,25).
What are the key properties of N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide?
N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide has a molecular weight of 422.60 g/mol, XLogP of 3.33, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide is sourced from PubChem (CID 16901362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).