N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide

C20H23N7O3S — CID 135129190

About N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide

N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (PubChem CID 135129190) has the molecular formula C20H23N7O3S and a molecular weight of 441.52 g/mol. Its IUPAC name is N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
• PubChem CID: 135129190
• Molecular Formula: C20H23N7O3S
• Molecular Weight: 441.52 g/mol
• Exact Mass: 441.16
• IUPAC Name: N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
• SMILES: CCNC(=O)c1csc(Nc2nc(OCCOC)c3c(ccn3-c3cnn(C)c3)n2)c1
• InChI: InChI=1S/C20H23N7O3S/c1-4-21-18(28)13-9-16(31-12-13)24-20-23-15-5-6-27(14-10-22-26(2)11-14)17(15)19(25-20)30-8-7-29-3/h5-6,9-12H,4,7-8H2,1-3H3,(H,21,28)(H,23,24,25)
• InChIKey: PAHLXQLKHNUTJN-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.52
LogP ≤ 5	2.73
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-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?

The IUPAC name of N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (CID 135129190) is N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide.

What is the SMILES notation for N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?

The canonical SMILES for N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide is CCNC(=O)c1csc(Nc2nc(OCCOC)c3c(ccn3-c3cnn(C)c3)n2)c1.

What is the InChIKey of N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?

The InChIKey is PAHLXQLKHNUTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3S/c1-4-21-18(28)13-9-16(31-12-13)24-20-23-15-5-6-27(14-10-22-26(2)11-14)17(15)19(25-20)30-8-7-29-3/h5-6,9-12H,4,7-8H2,1-3H3,(H,21,28)(H,23,24,25).

What are the key properties of N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?

N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide has a molecular weight of 441.52 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 135129190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).