6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(2-fluorophenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-4,6-diamine

C104H75Cl2FN20O2S5 — CID 159217384

About 6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(2-fluorophenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-4,6-diamine

6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(2-fluorophenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-4,6-diamine (PubChem CID 159217384) has the molecular formula C104H75Cl2FN20O2S5 and a molecular weight of 1887.12 g/mol. Its IUPAC name is 6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(2-fluorophenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(2-fluorophenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-4,6-diamine
• PubChem CID: 159217384
• Molecular Formula: C104H75Cl2FN20O2S5
• Molecular Weight: 1887.12 g/mol
• Exact Mass: 1884.43
• IUPAC Name: 6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(2-fluorophenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-4,6-diamine
• SMILES: C#Cc1cccc(-c2nc(N)c3cc(N(C)c4cccc(OC)c4)sc3n2)c1.C#Cc1cccc(-c2nc(N)c3cc(N(C)c4ccccc4Cl)sc3n2)c1.C#Cc1cccc(-c2nc(N)c3cc(Nc4cccc(OC)c4)sc3n2)c1.C#Cc1cccc(-c2nc(N)c3cc(Nc4ccccc4Cl)sc3n2)c1.C#Cc1cccc(-c2nc(N)c3cc(Nc4ccccc4F)sc3n2)c1
• InChI: InChI=1S/C22H18N4OS.C21H15ClN4S.C21H16N4OS.C20H13ClN4S.C20H13FN4S/c1-4-14-7-5-8-15(11-14)21-24-20(23)18-13-19(28-22(18)25-21)26(2)16-9-6-10-17(12-16)27-3;1-3-13-7-6-8-14(11-13)20-24-19(23)15-12-18(27-21(15)25-20)26(2)17-10-5-4-9-16(17)22;1-3-13-6-4-7-14(10-13)20-24-19(22)17-12-18(27-21(17)25-20)23-15-8-5-9-16(11-15)26-2;2*1-2-12-6-5-7-13(10-12)19-24-18(22)14-11-17(26-20(14)25-19)23-16-9-4-3-8-15(16)21/h1,5-13H,2-3H3,(H2,23,24,25);1,4-12H,2H3,(H2,23,24,25);1,4-12,23H,2H3,(H2,22,24,25);2*1,3-11,23H,(H2,22,24,25)
• InChIKey: KRFZRSCFUBARMD-UHFFFAOYSA-N
• XLogP: 24.84
• TPSA: 320.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1887.12
LogP ≤ 5	24.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(2-fluorophenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-4,6-diamine?

The IUPAC name of 6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(2-fluorophenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-4,6-diamine (CID 159217384) is 6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(2-fluorophenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(2-fluorophenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-4,6-diamine?

The canonical SMILES for 6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(2-fluorophenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-4,6-diamine is C#Cc1cccc(-c2nc(N)c3cc(N(C)c4cccc(OC)c4)sc3n2)c1.C#Cc1cccc(-c2nc(N)c3cc(N(C)c4ccccc4Cl)sc3n2)c1.C#Cc1cccc(-c2nc(N)c3cc(Nc4cccc(OC)c4)sc3n2)c1.C#Cc1cccc(-c2nc(N)c3cc(Nc4ccccc4Cl)sc3n2)c1.C#Cc1cccc(-c2nc(N)c3cc(Nc4ccccc4F)sc3n2)c1.

What is the InChIKey of 6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(2-fluorophenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-4,6-diamine?

The InChIKey is KRFZRSCFUBARMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OS.C21H15ClN4S.C21H16N4OS.C20H13ClN4S.C20H13FN4S/c1-4-14-7-5-8-15(11-14)21-24-20(23)18-13-19(28-22(18)25-21)26(2)16-9-6-10-17(12-16)27-3;1-3-13-7-6-8-14(11-13)20-24-19(23)15-12-18(27-21(15)25-20)26(2)17-10-5-4-9-16(17)22;1-3-13-6-4-7-14(10-13)20-24-19(22)17-12-18(27-21(17)25-20)23-15-8-5-9-16(11-15)26-2;2*1-2-12-6-5-7-13(10-12)19-24-18(22)14-11-17(26-20(14)25-19)23-16-9-4-3-8-15(16)21/h1,5-13H,2-3H3,(H2,23,24,25);1,4-12H,2H3,(H2,23,24,25);1,4-12,23H,2H3,(H2,22,24,25);2*1,3-11,23H,(H2,22,24,25).

What are the key properties of 6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(2-fluorophenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-4,6-diamine?

6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(2-fluorophenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-4,6-diamine has a molecular weight of 1887.12 g/mol, XLogP of 24.84, 17 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;6-N-(2-chlorophenyl)-2-(3-ethynylphenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(2-fluorophenyl)thieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)-6-N-methylthieno[2,3-d]pyrimidine-4,6-diamine;2-(3-ethynylphenyl)-6-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 159217384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).