N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide

C21H28N6O2S — CID 16904770

IUPACN-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide
SMILESCOCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1ccccc1C
InChIInChI=1S/C21H28N6O2S/c1-14(2)30-21-25-18(22-10-12-29-4)17-13-24-27(19(17)26-21)11-9-23-20(28)16-8-6-5-7-15(16)3/h5-8,13-14H,9-12H2,1-4H3,(H,23,28)(H,22,25,26)
InChIKeyUNCQMSUBZPRIIO-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.12
Rot. Bonds10

About N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide

N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide (PubChem CID 16904770) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide
PubChem CID16904770
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC NameN-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide
SMILESCOCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1ccccc1C
InChIInChI=1S/C21H28N6O2S/c1-14(2)30-21-25-18(22-10-12-29-4)17-13-24-27(19(17)26-21)11-9-23-20(28)16-8-6-5-7-15(16)3/h5-8,13-14H,9-12H2,1-4H3,(H,23,28)(H,22,25,26)
InChIKeyUNCQMSUBZPRIIO-UHFFFAOYSA-N
XLogP3.12
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904804
N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methylbenzamide
CID 16904771
2,4-difluoro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904883
N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide
CID 16904852
N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 16904845
2-ethylsulfanyl-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16902524
3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide
CID 16904768
2-ethoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904332
methyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate
CID 16902532
2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904846
2-ethylsulfanyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904586
(Z)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 16904826

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide?
The IUPAC name of N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide (CID 16904770) is N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide?
The canonical SMILES for N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide is COCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1ccccc1C.
What is the InChIKey of N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide?
The InChIKey is UNCQMSUBZPRIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-14(2)30-21-25-18(22-10-12-29-4)17-13-24-27(19(17)26-21)11-9-23-20(28)16-8-6-5-7-15(16)3/h5-8,13-14H,9-12H2,1-4H3,(H,23,28)(H,22,25,26).
What are the key properties of N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide?
N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide has a molecular weight of 428.56 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 16904770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).