2-N-(4-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine

C80H61ClN26O5S4 — CID 159258108

About 2-N-(4-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine

2-N-(4-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 159258108) has the molecular formula C80H61ClN26O5S4 and a molecular weight of 1630.27 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(4-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 159258108
• Molecular Formula: C80H61ClN26O5S4
• Molecular Weight: 1630.27 g/mol
• Exact Mass: 1628.39
• IUPAC Name: 2-N-(4-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine
• SMILES: COc1ccccc1CNc1nc(Nc2ccc3[nH]ncc3c2)c2sccc2n1.Clc1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.O=[N+]([O-])c1ccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.O=[N+]([O-])c1cccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1
• InChI: InChI=1S/C21H18N6OS.2C20H15N7O2S.C19H13ClN6S/c1-28-18-5-3-2-4-13(18)11-22-21-25-17-8-9-29-19(17)20(26-21)24-15-6-7-16-14(10-15)12-23-27-16;28-27(29)15-4-1-12(2-5-15)10-21-20-24-17-7-8-30-18(17)19(25-20)23-14-3-6-16-13(9-14)11-22-26-16;28-27(29)15-3-1-2-12(8-15)10-21-20-24-17-6-7-30-18(17)19(25-20)23-14-4-5-16-13(9-14)11-22-26-16;20-12-1-3-13(4-2-12)23-19-24-16-7-8-27-17(16)18(25-19)22-14-5-6-15-11(9-14)10-21-26-15/h2-10,12H,11H2,1H3,(H,23,27)(H2,22,24,25,26);2*1-9,11H,10H2,(H,22,26)(H2,21,23,24,25);1-10H,(H,21,26)(H2,22,23,24,25)
• InChIKey: KWDWEBJMCQXQIR-UHFFFAOYSA-N
• XLogP: 20.30
• TPSA: 409.59 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1630.27
LogP ≤ 5	20.30
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-(4-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 159258108) is 2-N-(4-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-(4-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-(4-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine is COc1ccccc1CNc1nc(Nc2ccc3[nH]ncc3c2)c2sccc2n1.Clc1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.O=[N+]([O-])c1ccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.O=[N+]([O-])c1cccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1.

What is the InChIKey of 2-N-(4-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is KWDWEBJMCQXQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS.2C20H15N7O2S.C19H13ClN6S/c1-28-18-5-3-2-4-13(18)11-22-21-25-17-8-9-29-19(17)20(26-21)24-15-6-7-16-14(10-15)12-23-27-16;28-27(29)15-4-1-12(2-5-15)10-21-20-24-17-7-8-30-18(17)19(25-20)23-14-3-6-16-13(9-14)11-22-26-16;28-27(29)15-3-1-2-12(8-15)10-21-20-24-17-6-7-30-18(17)19(25-20)23-14-4-5-16-13(9-14)11-22-26-16;20-12-1-3-13(4-2-12)23-19-24-16-7-8-27-17(16)18(25-19)22-14-5-6-15-11(9-14)10-21-26-15/h2-10,12H,11H2,1H3,(H,23,27)(H2,22,24,25,26);2*1-9,11H,10H2,(H,22,26)(H2,21,23,24,25);1-10H,(H,21,26)(H2,22,23,24,25).

What are the key properties of 2-N-(4-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine?

2-N-(4-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 1630.27 g/mol, XLogP of 20.30, 22 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(4-chlorophenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 159258108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).