2-ethoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide

C26H32N6O3S — CID 16903650

About 2-ethoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide

2-ethoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide (PubChem CID 16903650) has the molecular formula C26H32N6O3S and a molecular weight of 508.65 g/mol. Its IUPAC name is 2-ethoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 2-ethoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide
• PubChem CID: 16903650
• Molecular Formula: C26H32N6O3S
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.23
• IUPAC Name: 2-ethoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide
• SMILES: CCCSc1nc(NCCOC)c2cnn(CCNC(=O)c3c(OCC)ccc4ccccc34)c2n1
• InChI: InChI=1S/C26H32N6O3S/c1-4-16-36-26-30-23(27-13-15-34-3)20-17-29-32(24(20)31-26)14-12-28-25(33)22-19-9-7-6-8-18(19)10-11-21(22)35-5-2/h6-11,17H,4-5,12-16H2,1-3H3,(H,28,33)(H,27,30,31)
• InChIKey: SLMXQJXJYNYFLU-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide?

The IUPAC name of 2-ethoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide (CID 16903650) is 2-ethoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide.

What is the SMILES notation for 2-ethoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide?

The canonical SMILES for 2-ethoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide is CCCSc1nc(NCCOC)c2cnn(CCNC(=O)c3c(OCC)ccc4ccccc34)c2n1.

What is the InChIKey of 2-ethoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide?

The InChIKey is SLMXQJXJYNYFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S/c1-4-16-36-26-30-23(27-13-15-34-3)20-17-29-32(24(20)31-26)14-12-28-25(33)22-19-9-7-6-8-18(19)10-11-21(22)35-5-2/h6-11,17H,4-5,12-16H2,1-3H3,(H,28,33)(H,27,30,31).

What are the key properties of 2-ethoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide?

2-ethoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide has a molecular weight of 508.65 g/mol, XLogP of 4.37, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 16903650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).