2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine

C71H57ClN22O3S3 — CID 158109209

About 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)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;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 158109209) has the molecular formula C71H57ClN22O3S3 and a molecular weight of 1398.04 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;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)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;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 158109209
• Molecular Formula: C71H57ClN22O3S3
• Molecular Weight: 1398.04 g/mol
• Exact Mass: 1396.38
• IUPAC Name: 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine
• SMILES: CCc1oc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)nc1-c1ccccc1.COc1cc(-c2ccccc2)nc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)n1.Clc1cc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)ccc1N1CCOCC1
• InChI: InChI=1S/C24H18N8OS.C24H19N7OS.C23H20ClN7OS/c1-33-20-12-19(14-5-3-2-4-6-14)28-23(29-20)31-24-27-18-9-10-34-21(18)22(30-24)26-16-7-8-17-15(11-16)13-25-32-17;1-2-19-20(14-6-4-3-5-7-14)28-24(32-19)30-23-27-18-10-11-33-21(18)22(29-23)26-16-8-9-17-15(12-16)13-25-31-17;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/h2-13H,1H3,(H,25,32)(H2,26,27,28,29,30,31);3-13H,2H2,1H3,(H,25,31)(H2,26,27,28,29,30);1-5,10-13H,6-9H2,(H,25,30)(H2,26,27,28,29)
• InChIKey: FQFFZWFNTZEZAG-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 309.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1398.04
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)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;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 158109209) is 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)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;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)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;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine is CCc1oc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)nc1-c1ccccc1.COc1cc(-c2ccccc2)nc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)n1.Clc1cc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)ccc1N1CCOCC1.

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;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is FQFFZWFNTZEZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N8OS.C24H19N7OS.C23H20ClN7OS/c1-33-20-12-19(14-5-3-2-4-6-14)28-23(29-20)31-24-27-18-9-10-34-21(18)22(30-24)26-16-7-8-17-15(11-16)13-25-32-17;1-2-19-20(14-6-4-3-5-7-14)28-24(32-19)30-23-27-18-10-11-33-21(18)22(29-23)26-16-8-9-17-15(12-16)13-25-31-17;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/h2-13H,1H3,(H,25,32)(H2,26,27,28,29,30,31);3-13H,2H2,1H3,(H,25,31)(H2,26,27,28,29,30);1-5,10-13H,6-9H2,(H,25,30)(H2,26,27,28,29).

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;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)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;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 1398.04 g/mol, XLogP of 17.34, 17 rotatable bonds, 9 hydrogen bond donors, and 25 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;2-N-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-methoxy-6-phenylpyrimidin-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 158109209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).