2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-pyridin-3-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine

C68H52F3N23OS4+2 — CID 161047596

About 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-pyridin-3-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-pyridin-3-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 161047596) has the molecular formula C68H52F3N23OS4+2 and a molecular weight of 1392.59 g/mol. Its IUPAC name is 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-pyridin-3-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-pyridin-3-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 161047596
• Molecular Formula: C68H52F3N23OS4+2
• Molecular Weight: 1392.59 g/mol
• Exact Mass: 1391.35
• IUPAC Name: 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-pyridin-3-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
• SMILES: C[n+]1c(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)n[n+](C2CC2)n1C(F)(F)F.c1ccc(Oc2cccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)c2)cc1.c1cncc(Sc2ccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2)c1
• InChI: InChI=1S/C25H18N6OS.C24H17N7S2.C19H15F3N10S/c1-2-6-19(7-3-1)32-20-8-4-5-17(14-20)28-25-29-22-11-12-33-23(22)24(30-25)27-18-9-10-21-16(13-18)15-26-31-21;1-2-19(14-25-10-1)33-18-6-3-16(4-7-18)28-24-29-21-9-11-32-22(21)23(30-24)27-17-5-8-20-15(12-17)13-26-31-20;1-30-18(29-31(12-3-4-12)32(30)19(20,21)22)27-17-25-14-6-7-33-15(14)16(26-17)24-11-2-5-13-10(8-11)9-23-28-13/h1-15H,(H,26,31)(H2,27,28,29,30);1-14H,(H,26,31)(H2,27,28,29,30);2,5-9,12H,3-4H2,1H3,(H,25,26,27,29)/p+2
• InChIKey: VUOGSHKTAOURFR-UHFFFAOYSA-P
• XLogP: 16.62
• TPSA: 283.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1392.59
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-pyridin-3-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-pyridin-3-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 161047596) is 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-pyridin-3-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-pyridin-3-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-pyridin-3-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is C[n+]1c(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)n[n+](C2CC2)n1C(F)(F)F.c1ccc(Oc2cccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)c2)cc1.c1cncc(Sc2ccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2)c1.

What is the InChIKey of 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-pyridin-3-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is VUOGSHKTAOURFR-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H18N6OS.C24H17N7S2.C19H15F3N10S/c1-2-6-19(7-3-1)32-20-8-4-5-17(14-20)28-25-29-22-11-12-33-23(22)24(30-25)27-18-9-10-21-16(13-18)15-26-31-21;1-2-19(14-25-10-1)33-18-6-3-16(4-7-18)28-24-29-21-9-11-32-22(21)23(30-24)27-17-5-8-20-15(12-17)13-26-31-20;1-30-18(29-31(12-3-4-12)32(30)19(20,21)22)27-17-25-14-6-7-33-15(14)16(26-17)24-11-2-5-13-10(8-11)9-23-28-13/h1-15H,(H,26,31)(H2,27,28,29,30);1-14H,(H,26,31)(H2,27,28,29,30);2,5-9,12H,3-4H2,1H3,(H,25,26,27,29)/p+2.

What are the key properties of 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-pyridin-3-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-pyridin-3-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 1392.59 g/mol, XLogP of 16.62, 17 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-pyridin-3-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 161047596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).