2-N-(6-bromo-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-2-ylthieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine

C64H42BrN21S4 — CID 162005828

About 2-N-(6-bromo-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-2-ylthieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine

2-N-(6-bromo-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-2-ylthieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 162005828) has the molecular formula C64H42BrN21S4 and a molecular weight of 1313.36 g/mol. Its IUPAC name is 2-N-(6-bromo-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-2-ylthieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(6-bromo-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-2-ylthieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 162005828
• Molecular Formula: C64H42BrN21S4
• Molecular Weight: 1313.36 g/mol
• Exact Mass: 1311.20
• IUPAC Name: 2-N-(6-bromo-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-2-ylthieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine
• SMILES: Brc1ccc2nc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)sc2c1.c1ccc2nc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)ccc2c1.c1ccc2ncc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2c1
• InChI: InChI=1S/2C22H15N7S.C20H12BrN7S2/c1-2-4-16-13(3-1)5-8-19(25-16)27-22-26-18-9-10-30-20(18)21(28-22)24-15-6-7-17-14(11-15)12-23-29-17;1-2-4-17-13(3-1)9-16(12-23-17)26-22-27-19-7-8-30-20(19)21(28-22)25-15-5-6-18-14(10-15)11-24-29-18;21-11-1-3-14-16(8-11)30-20(25-14)27-19-24-15-5-6-29-17(15)18(26-19)23-12-2-4-13-10(7-12)9-22-28-13/h1-12H,(H,23,29)(H2,24,25,26,27,28);1-12H,(H,24,29)(H2,25,26,27,28);1-9H,(H,22,28)(H2,23,24,25,26,27)
• InChIKey: YSUYFJJYTRBMIM-UHFFFAOYSA-N
• XLogP: 17.63
• TPSA: 274.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1313.36
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-N-(6-bromo-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-2-ylthieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-(6-bromo-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-2-ylthieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine (CID 162005828) is 2-N-(6-bromo-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-2-ylthieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-(6-bromo-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-2-ylthieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-(6-bromo-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-2-ylthieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine is Brc1ccc2nc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)sc2c1.c1ccc2nc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)ccc2c1.c1ccc2ncc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2c1.

What is the InChIKey of 2-N-(6-bromo-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-2-ylthieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is YSUYFJJYTRBMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H15N7S.C20H12BrN7S2/c1-2-4-16-13(3-1)5-8-19(25-16)27-22-26-18-9-10-30-20(18)21(28-22)24-15-6-7-17-14(11-15)12-23-29-17;1-2-4-17-13(3-1)9-16(12-23-17)26-22-27-19-7-8-30-20(19)21(28-22)25-15-5-6-18-14(10-15)11-24-29-18;21-11-1-3-14-16(8-11)30-20(25-14)27-19-24-15-5-6-29-17(15)18(26-19)23-12-2-4-13-10(7-12)9-22-28-13/h1-12H,(H,23,29)(H2,24,25,26,27,28);1-12H,(H,24,29)(H2,25,26,27,28);1-9H,(H,22,28)(H2,23,24,25,26,27).

What are the key properties of 2-N-(6-bromo-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-2-ylthieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine?

2-N-(6-bromo-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-2-ylthieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 1313.36 g/mol, XLogP of 17.63, 12 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(6-bromo-1,3-benzothiazol-2-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-2-ylthieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-quinolin-3-ylthieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 162005828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).