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;4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine

C82H60F6N26O5S4 — CID 158942374

About 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;4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[[2-(trifluoromethyl)phenyl]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;4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 158942374) has the molecular formula C82H60F6N26O5S4 and a molecular weight of 1731.81 g/mol. Its IUPAC name is 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;4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 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;4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 158942374
• Molecular Formula: C82H60F6N26O5S4
• Molecular Weight: 1731.81 g/mol
• Exact Mass: 1730.40
• IUPAC Name: 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;4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine
• SMILES: FC(F)(F)Oc1ccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.FC(F)(F)c1ccccc1CNc1nc(Nc2ccc3[nH]ncc3c2)c2sccc2n1.O=[N+]([O-])c1ccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.O=[N+]([O-])c1cccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1
• InChI: InChI=1S/C21H15F3N6OS.C21H15F3N6S.2C20H15N7O2S/c22-21(23,24)31-15-4-1-12(2-5-15)10-25-20-28-17-7-8-32-18(17)19(29-20)27-14-3-6-16-13(9-14)11-26-30-16;22-21(23,24)15-4-2-1-3-12(15)10-25-20-28-17-7-8-31-18(17)19(29-20)27-14-5-6-16-13(9-14)11-26-30-16;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/h1-9,11H,10H2,(H,26,30)(H2,25,27,28,29);1-9,11H,10H2,(H,26,30)(H2,25,27,28,29);2*1-9,11H,10H2,(H,22,26)(H2,21,23,24,25)
• InChIKey: JKKIDKRCHMQAED-UHFFFAOYSA-N
• XLogP: 21.43
• TPSA: 409.59 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1731.81
LogP ≤ 5	21.43
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 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;4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 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;4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 158942374) is 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;4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine.

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

The canonical SMILES for 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;4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine is FC(F)(F)Oc1ccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.FC(F)(F)c1ccccc1CNc1nc(Nc2ccc3[nH]ncc3c2)c2sccc2n1.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 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;4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is JKKIDKRCHMQAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6OS.C21H15F3N6S.2C20H15N7O2S/c22-21(23,24)31-15-4-1-12(2-5-15)10-25-20-28-17-7-8-32-18(17)19(29-20)27-14-3-6-16-13(9-14)11-26-30-16;22-21(23,24)15-4-2-1-3-12(15)10-25-20-28-17-7-8-31-18(17)19(29-20)27-14-5-6-16-13(9-14)11-26-30-16;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/h1-9,11H,10H2,(H,26,30)(H2,25,27,28,29);1-9,11H,10H2,(H,26,30)(H2,25,27,28,29);2*1-9,11H,10H2,(H,22,26)(H2,21,23,24,25).

What are the key properties of 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;4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[[2-(trifluoromethyl)phenyl]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;4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 1731.81 g/mol, XLogP of 21.43, 23 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 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;4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 158942374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).