1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone;tris(4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidin-2-amine);4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidine-2,5-diamine;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate

C84H69Cl12N21O9 — CID 159337762

About 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone;tris(4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidin-2-amine);4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidine-2,5-diamine;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate

1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone;tris(4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidin-2-amine);4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidine-2,5-diamine;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate (PubChem CID 159337762) has the molecular formula C84H69Cl12N21O9 and a molecular weight of 1942.05 g/mol. Its IUPAC name is 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone;tris(4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidin-2-amine);4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidine-2,5-diamine;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone;tris(4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidin-2-amine);4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidine-2,5-diamine;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate
• PubChem CID: 159337762
• Molecular Formula: C84H69Cl12N21O9
• Molecular Weight: 1942.05 g/mol
• Exact Mass: 1935.18
• IUPAC Name: 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone;tris(4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidin-2-amine);4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidine-2,5-diamine;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate
• SMILES: CC(=O)n1ccc2nc(N)nc(-c3c(Cl)cc(Cl)c4c3CCO4)c21.COC(=O)n1ccc2nc(N)nc(-c3c(Cl)cc(Cl)c4c3CCO4)c21.Cc1cc(-c2c(Cl)cc(Cl)c3c2CCO3)nc(N)n1.Cc1cc(-c2c(Cl)cc(Cl)c3c2CCO3)nc(N)n1.Cc1cc(-c2c(Cl)cc(Cl)c3c2CCO3)nc(N)n1.Cc1nc(N)nc(-c2c(Cl)cc(Cl)c3c2CCO3)c1N
• InChI: InChI=1S/C16H12Cl2N4O3.C16H12Cl2N4O2.C13H12Cl2N4O.3C13H11Cl2N3O/c1-24-16(23)22-4-2-10-13(22)12(21-15(19)20-10)11-7-3-5-25-14(7)9(18)6-8(11)17;1-7(23)22-4-2-11-14(22)13(21-16(19)20-11)12-8-3-5-24-15(8)10(18)6-9(12)17;1-5-10(16)11(19-13(17)18-5)9-6-2-3-20-12(6)8(15)4-7(9)14;3*1-6-4-10(18-13(16)17-6)11-7-2-3-19-12(7)9(15)5-8(11)14/h2,4,6H,3,5H2,1H3,(H2,19,20,21);2,4,6H,3,5H2,1H3,(H2,19,20,21);4H,2-3,16H2,1H3,(H2,17,18,19);3*4-5H,2-3H2,1H3,(H2,16,17,18)
• InChIKey: LFTJGURCXVJVLQ-UHFFFAOYSA-N
• XLogP: 19.80
• TPSA: 445.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 6
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1942.05
LogP ≤ 5	19.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone;tris(4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidin-2-amine);4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidine-2,5-diamine;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate?

The IUPAC name of 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone;tris(4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidin-2-amine);4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidine-2,5-diamine;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate (CID 159337762) is 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone;tris(4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidin-2-amine);4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidine-2,5-diamine;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate.

What is the SMILES notation for 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone;tris(4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidin-2-amine);4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidine-2,5-diamine;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate?

The canonical SMILES for 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone;tris(4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidin-2-amine);4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidine-2,5-diamine;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate is CC(=O)n1ccc2nc(N)nc(-c3c(Cl)cc(Cl)c4c3CCO4)c21.COC(=O)n1ccc2nc(N)nc(-c3c(Cl)cc(Cl)c4c3CCO4)c21.Cc1cc(-c2c(Cl)cc(Cl)c3c2CCO3)nc(N)n1.Cc1cc(-c2c(Cl)cc(Cl)c3c2CCO3)nc(N)n1.Cc1cc(-c2c(Cl)cc(Cl)c3c2CCO3)nc(N)n1.Cc1nc(N)nc(-c2c(Cl)cc(Cl)c3c2CCO3)c1N.

What is the InChIKey of 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone;tris(4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidin-2-amine);4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidine-2,5-diamine;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate?

The InChIKey is LFTJGURCXVJVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O3.C16H12Cl2N4O2.C13H12Cl2N4O.3C13H11Cl2N3O/c1-24-16(23)22-4-2-10-13(22)12(21-15(19)20-10)11-7-3-5-25-14(7)9(18)6-8(11)17;1-7(23)22-4-2-11-14(22)13(21-16(19)20-11)12-8-3-5-24-15(8)10(18)6-9(12)17;1-5-10(16)11(19-13(17)18-5)9-6-2-3-20-12(6)8(15)4-7(9)14;3*1-6-4-10(18-13(16)17-6)11-7-2-3-19-12(7)9(15)5-8(11)14/h2,4,6H,3,5H2,1H3,(H2,19,20,21);2,4,6H,3,5H2,1H3,(H2,19,20,21);4H,2-3,16H2,1H3,(H2,17,18,19);3*4-5H,2-3H2,1H3,(H2,16,17,18).

What are the key properties of 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone;tris(4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidin-2-amine);4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidine-2,5-diamine;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate?

1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone;tris(4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidin-2-amine);4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidine-2,5-diamine;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate has a molecular weight of 1942.05 g/mol, XLogP of 19.80, 6 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone;tris(4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidin-2-amine);4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-methylpyrimidine-2,5-diamine;methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 159337762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).