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

C24H23Cl3N6O2S — CID 68660747

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

2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide;dihydrochloride (PubChem CID 68660747) has the molecular formula C24H23Cl3N6O2S and a molecular weight of 565.91 g/mol. Its IUPAC name is 2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide;dihydrochloride
• PubChem CID: 68660747
• Molecular Formula: C24H23Cl3N6O2S
• Molecular Weight: 565.91 g/mol
• Exact Mass: 564.07
• IUPAC Name: 2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide;dihydrochloride
• SMILES: Cl.Cl.NCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sccc45)c(Cl)c3)c21
• InChI: InChI=1S/C24H21ClN6O2S.2ClH/c25-17-12-15(4-5-20(17)33-19-2-1-3-21-16(19)7-11-34-21)30-24-23-18(28-14-29-24)6-9-31(23)10-8-27-22(32)13-26;;/h1-7,9,11-12,14H,8,10,13,26H2,(H,27,32)(H,28,29,30);2*1H
• InChIKey: FKNXIDAPWGDADL-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 107.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.91
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide;dihydrochloride (CID 68660747) is 2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide;dihydrochloride.

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

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

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

The InChIKey is FKNXIDAPWGDADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O2S.2ClH/c25-17-12-15(4-5-20(17)33-19-2-1-3-21-16(19)7-11-34-21)30-24-23-18(28-14-29-24)6-9-31(23)10-8-27-22(32)13-26;;/h1-7,9,11-12,14H,8,10,13,26H2,(H,27,32)(H,28,29,30);2*1H.

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

2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide;dihydrochloride has a molecular weight of 565.91 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide;dihydrochloride is sourced from PubChem (CID 68660747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).