2-N-cyclobutyl-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[3-(dimethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

C78H71F3N26O2S4 — CID 160542340

About 2-N-cyclobutyl-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[3-(dimethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

2-N-cyclobutyl-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[3-(dimethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 160542340) has the molecular formula C78H71F3N26O2S4 and a molecular weight of 1589.87 g/mol. Its IUPAC name is 2-N-cyclobutyl-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[3-(dimethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-cyclobutyl-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[3-(dimethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 160542340
• Molecular Formula: C78H71F3N26O2S4
• Molecular Weight: 1589.87 g/mol
• Exact Mass: 1588.51
• IUPAC Name: 2-N-cyclobutyl-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[3-(dimethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
• SMILES: CN(C)c1cccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1.FC(F)(F)Oc1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.c1cc2nc(NC3CCC3)nc(Nc3ccc4[nH]ncc4c3)c2s1.c1cc2nc(NCCCN3CCOCC3)nc(Nc3ccc4[nH]ncc4c3)c2s1
• InChI: InChI=1S/C21H19N7S.C20H13F3N6OS.C20H23N7OS.C17H16N6S/c1-28(2)16-5-3-4-14(11-16)24-21-25-18-8-9-29-19(18)20(26-21)23-15-6-7-17-13(10-15)12-22-27-17;21-20(22,23)30-14-4-1-12(2-5-14)26-19-27-16-7-8-31-17(16)18(28-19)25-13-3-6-15-11(9-13)10-24-29-15;1(6-27-7-9-28-10-8-27)5-21-20-24-17-4-11-29-18(17)19(25-20)23-15-2-3-16-14(12-15)13-22-26-16;1-2-11(3-1)20-17-21-14-6-7-24-15(14)16(22-17)19-12-4-5-13-10(8-12)9-18-23-13/h3-12H,1-2H3,(H,22,27)(H2,23,24,25,26);1-10H,(H,24,29)(H2,25,26,27,28);2-4,11-13H,1,5-10H2,(H,22,26)(H2,21,23,24,25);4-9,11H,1-3H2,(H,18,23)(H2,19,20,21,22)
• InChIKey: QWYKHPXKOCMRIO-UHFFFAOYSA-N
• XLogP: 18.80
• TPSA: 339.02 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1589.87
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclobutyl-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[3-(dimethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-cyclobutyl-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[3-(dimethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 160542340) is 2-N-cyclobutyl-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[3-(dimethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.

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

The canonical SMILES for 2-N-cyclobutyl-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[3-(dimethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is CN(C)c1cccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1.FC(F)(F)Oc1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.c1cc2nc(NC3CCC3)nc(Nc3ccc4[nH]ncc4c3)c2s1.c1cc2nc(NCCCN3CCOCC3)nc(Nc3ccc4[nH]ncc4c3)c2s1.

What is the InChIKey of 2-N-cyclobutyl-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[3-(dimethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is QWYKHPXKOCMRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7S.C20H13F3N6OS.C20H23N7OS.C17H16N6S/c1-28(2)16-5-3-4-14(11-16)24-21-25-18-8-9-29-19(18)20(26-21)23-15-6-7-17-13(10-15)12-22-27-17;21-20(22,23)30-14-4-1-12(2-5-14)26-19-27-16-7-8-31-17(16)18(28-19)25-13-3-6-15-11(9-13)10-24-29-15;1(6-27-7-9-28-10-8-27)5-21-20-24-17-4-11-29-18(17)19(25-20)23-15-2-3-16-14(12-15)13-22-26-16;1-2-11(3-1)20-17-21-14-6-7-24-15(14)16(22-17)19-12-4-5-13-10(8-12)9-18-23-13/h3-12H,1-2H3,(H,22,27)(H2,23,24,25,26);1-10H,(H,24,29)(H2,25,26,27,28);2-4,11-13H,1,5-10H2,(H,22,26)(H2,21,23,24,25);4-9,11H,1-3H2,(H,18,23)(H2,19,20,21,22).

What are the key properties of 2-N-cyclobutyl-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[3-(dimethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

2-N-cyclobutyl-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[3-(dimethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 1589.87 g/mol, XLogP of 18.80, 21 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-cyclobutyl-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[3-(dimethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 160542340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).