acetamide;5-(2-aminoethyl)-N-[4-(1,2-benzothiazol-4-yloxy)-3-bromophenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride

C23H24BrCl2N7O2S — CID 159427239

About acetamide;5-(2-aminoethyl)-N-[4-(1,2-benzothiazol-4-yloxy)-3-bromophenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride

acetamide;5-(2-aminoethyl)-N-[4-(1,2-benzothiazol-4-yloxy)-3-bromophenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride (PubChem CID 159427239) has the molecular formula C23H24BrCl2N7O2S and a molecular weight of 613.37 g/mol. Its IUPAC name is acetamide;5-(2-aminoethyl)-N-[4-(1,2-benzothiazol-4-yloxy)-3-bromophenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

• Compound Name: acetamide;5-(2-aminoethyl)-N-[4-(1,2-benzothiazol-4-yloxy)-3-bromophenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
• PubChem CID: 159427239
• Molecular Formula: C23H24BrCl2N7O2S
• Molecular Weight: 613.37 g/mol
• Exact Mass: 611.03
• IUPAC Name: acetamide;5-(2-aminoethyl)-N-[4-(1,2-benzothiazol-4-yloxy)-3-bromophenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
• SMILES: CC(N)=O.Cl.Cl.NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Br)c3)c21
• InChI: InChI=1S/C21H17BrN6OS.C2H5NO.2ClH/c22-15-10-13(27-21-20-16(24-12-25-21)6-8-28(20)9-7-23)4-5-18(15)29-17-2-1-3-19-14(17)11-26-30-19;1-2(3)4;;/h1-6,8,10-12H,7,9,23H2,(H,24,25,27);1H3,(H2,3,4);2*1H
• InChIKey: KXBGQCDUQWQNCY-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 133.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.37
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of acetamide;5-(2-aminoethyl)-N-[4-(1,2-benzothiazol-4-yloxy)-3-bromophenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride?

The IUPAC name of acetamide;5-(2-aminoethyl)-N-[4-(1,2-benzothiazol-4-yloxy)-3-bromophenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride (CID 159427239) is acetamide;5-(2-aminoethyl)-N-[4-(1,2-benzothiazol-4-yloxy)-3-bromophenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride.

What is the SMILES notation for acetamide;5-(2-aminoethyl)-N-[4-(1,2-benzothiazol-4-yloxy)-3-bromophenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride?

The canonical SMILES for acetamide;5-(2-aminoethyl)-N-[4-(1,2-benzothiazol-4-yloxy)-3-bromophenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride is CC(N)=O.Cl.Cl.NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Br)c3)c21.

What is the InChIKey of acetamide;5-(2-aminoethyl)-N-[4-(1,2-benzothiazol-4-yloxy)-3-bromophenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride?

The InChIKey is KXBGQCDUQWQNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN6OS.C2H5NO.2ClH/c22-15-10-13(27-21-20-16(24-12-25-21)6-8-28(20)9-7-23)4-5-18(15)29-17-2-1-3-19-14(17)11-26-30-19;1-2(3)4;;/h1-6,8,10-12H,7,9,23H2,(H,24,25,27);1H3,(H2,3,4);2*1H.

What are the key properties of acetamide;5-(2-aminoethyl)-N-[4-(1,2-benzothiazol-4-yloxy)-3-bromophenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride?

acetamide;5-(2-aminoethyl)-N-[4-(1,2-benzothiazol-4-yloxy)-3-bromophenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride has a molecular weight of 613.37 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetamide;5-(2-aminoethyl)-N-[4-(1,2-benzothiazol-4-yloxy)-3-bromophenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 159427239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).