3-methoxy-4-[[4-(2-methoxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide

C26H26N6O5 — CID 90293201

About 3-methoxy-4-[[4-(2-methoxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide

3-methoxy-4-[[4-(2-methoxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 90293201) has the molecular formula C26H26N6O5 and a molecular weight of 502.53 g/mol. Its IUPAC name is 3-methoxy-4-[[4-(2-methoxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[[4-(2-methoxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
• PubChem CID: 90293201
• Molecular Formula: C26H26N6O5
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.20
• IUPAC Name: 3-methoxy-4-[[4-(2-methoxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(Nc2nc(OCCOC)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
• InChI: InChI=1S/C26H26N6O5/c1-14-29-19-7-5-15(11-21(19)37-14)17-13-28-23-22(17)25(36-10-9-34-3)32-26(31-23)30-18-8-6-16(24(33)27-2)12-20(18)35-4/h5-8,11-13H,9-10H2,1-4H3,(H,27,33)(H2,28,30,31,32)
• InChIKey: XOWCBPBHINPMHM-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 136.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
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 3-methoxy-4-[[4-(2-methoxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?

The IUPAC name of 3-methoxy-4-[[4-(2-methoxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide (CID 90293201) is 3-methoxy-4-[[4-(2-methoxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 3-methoxy-4-[[4-(2-methoxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?

The canonical SMILES for 3-methoxy-4-[[4-(2-methoxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2nc(OCCOC)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1.

What is the InChIKey of 3-methoxy-4-[[4-(2-methoxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?

The InChIKey is XOWCBPBHINPMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O5/c1-14-29-19-7-5-15(11-21(19)37-14)17-13-28-23-22(17)25(36-10-9-34-3)32-26(31-23)30-18-8-6-16(24(33)27-2)12-20(18)35-4/h5-8,11-13H,9-10H2,1-4H3,(H,27,33)(H2,28,30,31,32).

What are the key properties of 3-methoxy-4-[[4-(2-methoxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?

3-methoxy-4-[[4-(2-methoxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 502.53 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[4-(2-methoxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 90293201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).