2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(5-nitro-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine

C88H67ClN32O4S5 — CID 157085843

About 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(5-nitro-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(5-nitro-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 157085843) has the molecular formula C88H67ClN32O4S5 and a molecular weight of 1832.51 g/mol. Its IUPAC name is 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(5-nitro-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(5-nitro-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 157085843
• Molecular Formula: C88H67ClN32O4S5
• Molecular Weight: 1832.51 g/mol
• Exact Mass: 1830.43
• IUPAC Name: 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(5-nitro-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine
• SMILES: CSc1nc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)nc(-c2ccccn2)n1.Clc1cc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)ccc1N1CCOCC1.O=[N+]([O-])c1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)nc1.c1ccc(COc2cccnc2Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1
• InChI: InChI=1S/C25H19N7OS.C23H20ClN7OS.C22H16N10S2.C18H12N8O2S/c1-2-5-16(6-3-1)15-33-21-7-4-11-26-23(21)30-25-29-20-10-12-34-22(20)24(31-25)28-18-8-9-19-17(13-18)14-27-32-19;24-17-12-16(2-4-20(17)31-6-8-32-9-7-31)27-23-28-19-5-10-33-21(19)22(29-23)26-15-1-3-18-14(11-15)13-25-30-18;1-33-22-29-18(16-4-2-3-8-23-16)27-21(31-22)30-20-26-15-7-9-34-17(15)19(28-20)25-13-5-6-14-12(10-13)11-24-32-14;27-26(28)12-2-4-15(19-9-12)23-18-22-14-5-6-29-16(14)17(24-18)21-11-1-3-13-10(7-11)8-20-25-13/h1-14H,15H2,(H,27,32)(H2,26,28,29,30,31);1-5,10-13H,6-9H2,(H,25,30)(H2,26,27,28,29);2-11H,1H3,(H,24,32)(H2,25,26,27,28,29,30,31);1-9H,(H,20,25)(H2,19,21,22,23,24)
• InChIKey: TVTLFAGZQCXPAK-UHFFFAOYSA-N
• XLogP: 20.96
• TPSA: 456.26 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 23
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1832.51
LogP ≤ 5	20.96
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(5-nitro-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(5-nitro-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 157085843) is 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(5-nitro-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(5-nitro-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(5-nitro-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine is CSc1nc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)nc(-c2ccccn2)n1.Clc1cc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)ccc1N1CCOCC1.O=[N+]([O-])c1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)nc1.c1ccc(COc2cccnc2Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.

What is the InChIKey of 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(5-nitro-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is TVTLFAGZQCXPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7OS.C23H20ClN7OS.C22H16N10S2.C18H12N8O2S/c1-2-5-16(6-3-1)15-33-21-7-4-11-26-23(21)30-25-29-20-10-12-34-22(20)24(31-25)28-18-8-9-19-17(13-18)14-27-32-19;24-17-12-16(2-4-20(17)31-6-8-32-9-7-31)27-23-28-19-5-10-33-21(19)22(29-23)26-15-1-3-18-14(11-15)13-25-30-18;1-33-22-29-18(16-4-2-3-8-23-16)27-21(31-22)30-20-26-15-7-9-34-17(15)19(28-20)25-13-5-6-14-12(10-13)11-24-32-14;27-26(28)12-2-4-15(19-9-12)23-18-22-14-5-6-29-16(14)17(24-18)21-11-1-3-13-10(7-11)8-20-25-13/h1-14H,15H2,(H,27,32)(H2,26,28,29,30,31);1-5,10-13H,6-9H2,(H,25,30)(H2,26,27,28,29);2-11H,1H3,(H,24,32)(H2,25,26,27,28,29,30,31);1-9H,(H,20,25)(H2,19,21,22,23,24).

What are the key properties of 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(5-nitro-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine?

2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(5-nitro-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 1832.51 g/mol, XLogP of 20.96, 23 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methylsulfanyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(5-nitro-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenylmethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 157085843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).