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

C26H26ClN5O7S3 — CID 87534155

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

N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide;methanesulfonic acid (PubChem CID 87534155) has the molecular formula C26H26ClN5O7S3 and a molecular weight of 652.18 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-methylsulfonylacetamide;methanesulfonic acid.

Molecular Properties

• Compound Name: N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide;methanesulfonic acid
• PubChem CID: 87534155
• Molecular Formula: C26H26ClN5O7S3
• Molecular Weight: 652.18 g/mol
• Exact Mass: 651.07
• IUPAC Name: N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide;methanesulfonic acid
• SMILES: CS(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sccc45)c(Cl)c3)c21.CS(=O)(=O)O
• InChI: InChI=1S/C25H22ClN5O4S2.CH4O3S/c1-37(33,34)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)35-20-3-2-4-22-17(20)8-12-36-22;1-5(2,3)4/h2-8,10,12-13,15H,9,11,14H2,1H3,(H,27,32)(H,28,29,30);1H3,(H,2,3,4)
• InChIKey: QRZMRICCEQEYBF-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 169.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.18
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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-methylsulfonylacetamide;methanesulfonic acid?

The IUPAC name of N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide;methanesulfonic acid (CID 87534155) is N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide;methanesulfonic acid.

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-methylsulfonylacetamide;methanesulfonic acid?

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

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

The InChIKey is QRZMRICCEQEYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O4S2.CH4O3S/c1-37(33,34)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)35-20-3-2-4-22-17(20)8-12-36-22;1-5(2,3)4/h2-8,10,12-13,15H,9,11,14H2,1H3,(H,27,32)(H,28,29,30);1H3,(H,2,3,4).

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-methylsulfonylacetamide;methanesulfonic acid?

N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide;methanesulfonic acid has a molecular weight of 652.18 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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-methylsulfonylacetamide;methanesulfonic acid is sourced from PubChem (CID 87534155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).