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

C21H27N7O4S — CID 16904954

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

N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide (PubChem CID 16904954) has the molecular formula C21H27N7O4S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
• PubChem CID: 16904954
• Molecular Formula: C21H27N7O4S
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.18
• IUPAC Name: N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
• SMILES: CCOCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C21H27N7O4S/c1-4-32-11-9-22-18-17-13-24-27(19(17)26-21(25-18)33-14(2)3)10-8-23-20(29)15-6-5-7-16(12-15)28(30)31/h5-7,12-14H,4,8-11H2,1-3H3,(H,23,29)(H,22,25,26)
• InChIKey: WHCWCQMDYFTASK-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 137.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide?

The IUPAC name of N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide (CID 16904954) is N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide.

What is the SMILES notation for N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide?

The canonical SMILES for N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide is CCOCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide?

The InChIKey is WHCWCQMDYFTASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O4S/c1-4-32-11-9-22-18-17-13-24-27(19(17)26-21(25-18)33-14(2)3)10-8-23-20(29)15-6-5-7-16(12-15)28(30)31/h5-7,12-14H,4,8-11H2,1-3H3,(H,23,29)(H,22,25,26).

What are the key properties of N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide?

N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide has a molecular weight of 473.56 g/mol, XLogP of 3.11, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 16904954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).