N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide

C23H31N7O4S2 — CID 16901327

About N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide

N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 16901327) has the molecular formula C23H31N7O4S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide
• PubChem CID: 16901327
• Molecular Formula: C23H31N7O4S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.19
• IUPAC Name: N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide
• SMILES: COCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C23H31N7O4S2/c1-34-15-11-24-20-19-16-26-30(21(19)28-23(27-20)35-2)14-10-25-22(31)17-6-8-18(9-7-17)36(32,33)29-12-4-3-5-13-29/h6-9,16H,3-5,10-15H2,1-2H3,(H,25,31)(H,24,27,28)
• InChIKey: RYMHHJKJWWGDQY-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide?

The IUPAC name of N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide (CID 16901327) is N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide.

What is the SMILES notation for N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide?

The canonical SMILES for N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide is COCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.

What is the InChIKey of N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide?

The InChIKey is RYMHHJKJWWGDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O4S2/c1-34-15-11-24-20-19-16-26-30(21(19)28-23(27-20)35-2)14-10-25-22(31)17-6-8-18(9-7-17)36(32,33)29-12-4-3-5-13-29/h6-9,16H,3-5,10-15H2,1-2H3,(H,25,31)(H,24,27,28).

What are the key properties of N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide?

N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 533.68 g/mol, XLogP of 2.21, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 16901327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).