N-(2-methoxyethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide

C22H25N7O4S — CID 154827168

About N-(2-methoxyethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide

N-(2-methoxyethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (PubChem CID 154827168) has the molecular formula C22H25N7O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
• PubChem CID: 154827168
• Molecular Formula: C22H25N7O4S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.17
• IUPAC Name: N-(2-methoxyethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
• SMILES: COCCNC(=O)c1csc(Nc2nc(O[C@@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)c1
• InChI: InChI=1S/C22H25N7O4S/c1-28-11-15(10-24-28)29-6-3-17-19(29)21(33-16-4-7-32-12-16)27-22(25-17)26-18-9-14(13-34-18)20(30)23-5-8-31-2/h3,6,9-11,13,16H,4-5,7-8,12H2,1-2H3,(H,23,30)(H,25,26,27)/t16-/m1/s1
• InChIKey: XQSLGSMFLMCUGB-MRXNPFEDSA-N
• XLogP: 2.50
• TPSA: 117.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?

The IUPAC name of N-(2-methoxyethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (CID 154827168) is N-(2-methoxyethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide.

What is the SMILES notation for N-(2-methoxyethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?

The canonical SMILES for N-(2-methoxyethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide is COCCNC(=O)c1csc(Nc2nc(O[C@@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)c1.

What is the InChIKey of N-(2-methoxyethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?

The InChIKey is XQSLGSMFLMCUGB-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N7O4S/c1-28-11-15(10-24-28)29-6-3-17-19(29)21(33-16-4-7-32-12-16)27-22(25-17)26-18-9-14(13-34-18)20(30)23-5-8-31-2/h3,6,9-11,13,16H,4-5,7-8,12H2,1-2H3,(H,23,30)(H,25,26,27)/t16-/m1/s1.

What are the key properties of N-(2-methoxyethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?

N-(2-methoxyethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 154827168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).