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

C82H57F6N29S4 — CID 162132847

About 2-N-(3H-benzimidazol-5-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(1,2,4-triazol-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

2-N-(3H-benzimidazol-5-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(1,2,4-triazol-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 162132847) has the molecular formula C82H57F6N29S4 and a molecular weight of 1690.82 g/mol. Its IUPAC name is 2-N-(3H-benzimidazol-5-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(1,2,4-triazol-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(3H-benzimidazol-5-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(1,2,4-triazol-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 162132847
• Molecular Formula: C82H57F6N29S4
• Molecular Weight: 1690.82 g/mol
• Exact Mass: 1689.41
• IUPAC Name: 2-N-(3H-benzimidazol-5-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(1,2,4-triazol-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
• SMILES: Fc1cc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc(C(F)(F)F)c1.Fc1cc(F)cc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1.c1nc2ccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2[nH]1.c1ncn(-c2ccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2)n1
• InChI: InChI=1S/C21H14F4N6S.C21H15N9S.C20H14F2N6S.C20H14N8S/c22-14-6-11(5-13(8-14)21(23,24)25)9-26-20-29-17-3-4-32-18(17)19(30-20)28-15-1-2-16-12(7-15)10-27-31-16;1-4-16(30-12-22-11-24-30)5-2-14(1)26-21-27-18-7-8-31-19(18)20(28-21)25-15-3-6-17-13(9-15)10-23-29-17;21-13-5-11(6-14(22)8-13)9-23-20-26-17-3-4-29-18(17)19(27-20)25-15-1-2-16-12(7-15)10-24-28-16;1-3-14-11(9-23-28-14)7-12(1)24-19-18-16(5-6-29-18)26-20(27-19)25-13-2-4-15-17(8-13)22-10-21-15/h1-8,10H,9H2,(H,27,31)(H2,26,28,29,30);1-12H,(H,23,29)(H2,25,26,27,28);1-8,10H,9H2,(H,24,28)(H2,23,25,26,27);1-10H,(H,21,22)(H,23,28)(H2,24,25,26,27)
• InChIKey: ZIWUELIXUCMXNG-UHFFFAOYSA-N
• XLogP: 20.85
• TPSA: 373.47 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1690.82
LogP ≤ 5	20.85
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 2-N-(3H-benzimidazol-5-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(1,2,4-triazol-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-(3H-benzimidazol-5-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(1,2,4-triazol-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 162132847) is 2-N-(3H-benzimidazol-5-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(1,2,4-triazol-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.

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

The canonical SMILES for 2-N-(3H-benzimidazol-5-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(1,2,4-triazol-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is Fc1cc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc(C(F)(F)F)c1.Fc1cc(F)cc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1.c1nc2ccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2[nH]1.c1ncn(-c2ccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2)n1.

What is the InChIKey of 2-N-(3H-benzimidazol-5-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(1,2,4-triazol-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is ZIWUELIXUCMXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N6S.C21H15N9S.C20H14F2N6S.C20H14N8S/c22-14-6-11(5-13(8-14)21(23,24)25)9-26-20-29-17-3-4-32-18(17)19(30-20)28-15-1-2-16-12(7-15)10-27-31-16;1-4-16(30-12-22-11-24-30)5-2-14(1)26-21-27-18-7-8-31-19(18)20(28-21)25-15-3-6-17-13(9-15)10-23-29-17;21-13-5-11(6-14(22)8-13)9-23-20-26-17-3-4-29-18(17)19(27-20)25-15-1-2-16-12(7-15)10-24-28-16;1-3-14-11(9-23-28-14)7-12(1)24-19-18-16(5-6-29-18)26-20(27-19)25-13-2-4-15-17(8-13)22-10-21-15/h1-8,10H,9H2,(H,27,31)(H2,26,28,29,30);1-12H,(H,23,29)(H2,25,26,27,28);1-8,10H,9H2,(H,24,28)(H2,23,25,26,27);1-10H,(H,21,22)(H,23,28)(H2,24,25,26,27).

What are the key properties of 2-N-(3H-benzimidazol-5-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(1,2,4-triazol-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

2-N-(3H-benzimidazol-5-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(1,2,4-triazol-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 1690.82 g/mol, XLogP of 20.85, 19 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(3H-benzimidazol-5-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[(3,5-difluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-(1,2,4-triazol-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 162132847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).