2-chloro-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide

C21H24ClN7O4S — CID 16905392

About 2-chloro-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide

2-chloro-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide (PubChem CID 16905392) has the molecular formula C21H24ClN7O4S and a molecular weight of 505.99 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide
• PubChem CID: 16905392
• Molecular Formula: C21H24ClN7O4S
• Molecular Weight: 505.99 g/mol
• Exact Mass: 505.13
• IUPAC Name: 2-chloro-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide
• SMILES: CC(C)Sc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2n1
• InChI: InChI=1S/C21H24ClN7O4S/c1-13(2)34-21-25-18(27-7-9-33-10-8-27)16-12-24-28(19(16)26-21)6-5-23-20(30)15-11-14(29(31)32)3-4-17(15)22/h3-4,11-13H,5-10H2,1-2H3,(H,23,30)
• InChIKey: WCSPUOQWGHVTMO-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.99
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 2-chloro-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide?

The IUPAC name of 2-chloro-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide (CID 16905392) is 2-chloro-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide is CC(C)Sc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2n1.

What is the InChIKey of 2-chloro-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide?

The InChIKey is WCSPUOQWGHVTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O4S/c1-13(2)34-21-25-18(27-7-9-33-10-8-27)16-12-24-28(19(16)26-21)6-5-23-20(30)15-11-14(29(31)32)3-4-17(15)22/h3-4,11-13H,5-10H2,1-2H3,(H,23,30).

What are the key properties of 2-chloro-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide?

2-chloro-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide has a molecular weight of 505.99 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 16905392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).