2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[4-[ethyl(propan-2-yl)amino]phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

C70H62ClF3N22S3 — CID 157306644

About 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[4-[ethyl(propan-2-yl)amino]phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[4-[ethyl(propan-2-yl)amino]phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 157306644) has the molecular formula C70H62ClF3N22S3 and a molecular weight of 1400.07 g/mol. Its IUPAC name is 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[4-[ethyl(propan-2-yl)amino]phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[4-[ethyl(propan-2-yl)amino]phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 157306644
• Molecular Formula: C70H62ClF3N22S3
• Molecular Weight: 1400.07 g/mol
• Exact Mass: 1398.43
• IUPAC Name: 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[4-[ethyl(propan-2-yl)amino]phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
• SMILES: CCN(CC)c1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1Cl.CCN(c1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1)C(C)C.FC(F)(F)c1ccnn1-c1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1
• InChI: InChI=1S/C24H25N7S.C23H22ClN7S.C23H15F3N8S/c1-4-31(15(2)3)19-8-5-17(6-9-19)27-24-28-21-11-12-32-22(21)23(29-24)26-18-7-10-20-16(13-18)14-25-30-20;1-3-31(4-2)20-8-6-16(12-17(20)24)27-23-28-19-9-10-32-21(19)22(29-23)26-15-5-7-18-14(11-15)13-25-30-18;24-23(25,26)19-7-9-28-34(19)16-4-1-14(2-5-16)30-22-31-18-8-10-35-20(18)21(32-22)29-15-3-6-17-13(11-15)12-27-33-17/h5-15H,4H2,1-3H3,(H,25,30)(H2,26,27,28,29);5-13H,3-4H2,1-2H3,(H,25,30)(H2,26,27,28,29);1-12H,(H,27,33)(H2,29,30,31,32)
• InChIKey: BCOAIBDQYVZJJW-UHFFFAOYSA-N
• XLogP: 19.10
• TPSA: 259.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1400.07
LogP ≤ 5	19.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

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-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[4-[ethyl(propan-2-yl)amino]phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[4-[ethyl(propan-2-yl)amino]phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 157306644) is 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[4-[ethyl(propan-2-yl)amino]phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[4-[ethyl(propan-2-yl)amino]phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[4-[ethyl(propan-2-yl)amino]phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is CCN(CC)c1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1Cl.CCN(c1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1)C(C)C.FC(F)(F)c1ccnn1-c1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.

What is the InChIKey of 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[4-[ethyl(propan-2-yl)amino]phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is BCOAIBDQYVZJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7S.C23H22ClN7S.C23H15F3N8S/c1-4-31(15(2)3)19-8-5-17(6-9-19)27-24-28-21-11-12-32-22(21)23(29-24)26-18-7-10-20-16(13-18)14-25-30-20;1-3-31(4-2)20-8-6-16(12-17(20)24)27-23-28-19-9-10-32-21(19)22(29-23)26-15-5-7-18-14(11-15)13-25-30-18;24-23(25,26)19-7-9-28-34(19)16-4-1-14(2-5-16)30-22-31-18-8-10-35-20(18)21(32-22)29-15-3-6-17-13(11-15)12-27-33-17/h5-15H,4H2,1-3H3,(H,25,30)(H2,26,27,28,29);5-13H,3-4H2,1-2H3,(H,25,30)(H2,26,27,28,29);1-12H,(H,27,33)(H2,29,30,31,32).

What are the key properties of 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[4-[ethyl(propan-2-yl)amino]phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[4-[ethyl(propan-2-yl)amino]phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 1400.07 g/mol, XLogP of 19.10, 19 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[4-[ethyl(propan-2-yl)amino]phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 157306644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).