N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide

C20H25N7O4S — CID 16902452

IUPACN-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCCSc1nc(NCCOC)c2cnn(CCNC(=O)c3cccc([N+](=O)[O-])c3C)c2n1
InChIInChI=1S/C20H25N7O4S/c1-4-32-20-24-17(21-9-11-31-3)15-12-23-26(18(15)25-20)10-8-22-19(28)14-6-5-7-16(13(14)2)27(29)30/h5-7,12H,4,8-11H2,1-3H3,(H,22,28)(H,21,24,25)
InChIKeyLMVIKVIVJGCHFK-UHFFFAOYSA-N
MW459.53 g/mol
LogP2.64
Rot. Bonds11

About N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide

N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide (PubChem CID 16902452) has the molecular formula C20H25N7O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide
PubChem CID16902452
Molecular FormulaC20H25N7O4S
Molecular Weight459.53 g/mol
Exact Mass459.17
IUPAC NameN-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCCSc1nc(NCCOC)c2cnn(CCNC(=O)c3cccc([N+](=O)[O-])c3C)c2n1
InChIInChI=1S/C20H25N7O4S/c1-4-32-20-24-17(21-9-11-31-3)15-12-23-26(18(15)25-20)10-8-22-19(28)14-6-5-7-16(13(14)2)27(29)30/h5-7,12H,4,8-11H2,1-3H3,(H,22,28)(H,21,24,25)
InChIKeyLMVIKVIVJGCHFK-UHFFFAOYSA-N
XLogP2.64
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide
CID 16902007
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide
CID 16902304
methyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate
CID 16902532
2-ethylsulfanyl-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16902524
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 16902666
4-chloro-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
CID 16903644
2-bromo-N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16902588
2,4-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903632
N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methylbenzamide
CID 16903600
2-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide
CID 16904219
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 16902641
N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide
CID 16904770

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide (CID 16902452) is N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide is CCSc1nc(NCCOC)c2cnn(CCNC(=O)c3cccc([N+](=O)[O-])c3C)c2n1.
What is the InChIKey of N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is LMVIKVIVJGCHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O4S/c1-4-32-20-24-17(21-9-11-31-3)15-12-23-26(18(15)25-20)10-8-22-19(28)14-6-5-7-16(13(14)2)27(29)30/h5-7,12H,4,8-11H2,1-3H3,(H,22,28)(H,21,24,25).
What are the key properties of N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide?
N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 459.53 g/mol, XLogP of 2.64, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 16902452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).