N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methoxyacetamide

C25H22ClN5O3S — CID 59139695

About N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methoxyacetamide

N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methoxyacetamide (PubChem CID 59139695) has the molecular formula C25H22ClN5O3S and a molecular weight of 508.00 g/mol. Its IUPAC name is N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methoxyacetamide
• PubChem CID: 59139695
• Molecular Formula: C25H22ClN5O3S
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.11
• IUPAC Name: N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methoxyacetamide
• SMILES: COCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sccc45)c(Cl)c3)c21
• InChI: InChI=1S/C25H22ClN5O3S/c1-33-14-23(32)27-9-11-31-10-7-19-24(31)25(29-15-28-19)30-16-5-6-21(18(26)13-16)34-20-3-2-4-22-17(20)8-12-35-22/h2-8,10,12-13,15H,9,11,14H2,1H3,(H,27,32)(H,28,29,30)
• InChIKey: PCGPIHTXWOGRSZ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methoxyacetamide?

The IUPAC name of N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methoxyacetamide (CID 59139695) is N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methoxyacetamide.

What is the SMILES notation for N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methoxyacetamide?

The canonical SMILES for N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methoxyacetamide is COCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sccc45)c(Cl)c3)c21.

What is the InChIKey of N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methoxyacetamide?

The InChIKey is PCGPIHTXWOGRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3S/c1-33-14-23(32)27-9-11-31-10-7-19-24(31)25(29-15-28-19)30-16-5-6-21(18(26)13-16)34-20-3-2-4-22-17(20)8-12-35-22/h2-8,10,12-13,15H,9,11,14H2,1H3,(H,27,32)(H,28,29,30).

What are the key properties of N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methoxyacetamide?

N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methoxyacetamide has a molecular weight of 508.00 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methoxyacetamide is sourced from PubChem (CID 59139695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).