6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine

C111H94N40O2S4 — CID 160740852

About 6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine

6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine (PubChem CID 160740852) has the molecular formula C111H94N40O2S4 and a molecular weight of 2148.52 g/mol. Its IUPAC name is 6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 160740852
• Molecular Formula: C111H94N40O2S4
• Molecular Weight: 2148.52 g/mol
• Exact Mass: 2146.74
• IUPAC Name: 6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
• SMILES: CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4-n4ccnc4C)c4ncnc(N)c34)cc2s1.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4-n4cnc(C)c4)c4ncnc(N)c34)cc2s1.CC(C)N1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1.Cc1nccn1-c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)sc3c2)c2c(N)ncnc21
• InChI: InChI=1S/C29H30N10S.2C28H22N10OS.C26H20N10S/c1-17(2)37-9-11-38(12-10-37)27-20(13-18-5-3-4-6-21(18)34-27)15-39-28-24(26(30)32-16-33-28)25(36-39)19-7-8-22-23(14-19)40-29(31)35-22;1-15-11-37(14-32-15)26-19(9-17-5-3-4-6-20(17)34-26)12-38-27-23(25(29)30-13-31-27)24(36-38)18-7-8-21-22(10-18)40-28(35-21)33-16(2)39;1-15-30-9-10-37(15)26-19(11-17-5-3-4-6-20(17)34-26)13-38-27-23(25(29)31-14-32-27)24(36-38)18-7-8-21-22(12-18)40-28(35-21)33-16(2)39;1-14-29-8-9-35(14)24-17(10-15-4-2-3-5-18(15)32-24)12-36-25-21(23(27)30-13-31-25)22(34-36)16-6-7-19-20(11-16)37-26(28)33-19/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,35)(H2,30,32,33);3-11,13-14H,12H2,1-2H3,(H2,29,30,31)(H,33,35,39);3-12,14H,13H2,1-2H3,(H2,29,31,32)(H,33,35,39);2-11,13H,12H2,1H3,(H2,28,33)(H2,27,30,31)
• InChIKey: RVOFCCKWNMPDHL-UHFFFAOYSA-N
• XLogP: 18.22
• TPSA: 551.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 19
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2148.52
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?

The IUPAC name of 6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine (CID 160740852) is 6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?

The canonical SMILES for 6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine is CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4-n4ccnc4C)c4ncnc(N)c34)cc2s1.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4-n4cnc(C)c4)c4ncnc(N)c34)cc2s1.CC(C)N1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1.Cc1nccn1-c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)sc3c2)c2c(N)ncnc21.

What is the InChIKey of 6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?

The InChIKey is RVOFCCKWNMPDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N10S.2C28H22N10OS.C26H20N10S/c1-17(2)37-9-11-38(12-10-37)27-20(13-18-5-3-4-6-21(18)34-27)15-39-28-24(26(30)32-16-33-28)25(36-39)19-7-8-22-23(14-19)40-29(31)35-22;1-15-11-37(14-32-15)26-19(9-17-5-3-4-6-20(17)34-26)12-38-27-23(25(29)30-13-31-27)24(36-38)18-7-8-21-22(10-18)40-28(35-21)33-16(2)39;1-15-30-9-10-37(15)26-19(11-17-5-3-4-6-20(17)34-26)13-38-27-23(25(29)31-14-32-27)24(36-38)18-7-8-21-22(12-18)40-28(35-21)33-16(2)39;1-14-29-8-9-35(14)24-17(10-15-4-2-3-5-18(15)32-24)12-36-25-21(23(27)30-13-31-25)22(34-36)16-6-7-19-20(11-16)37-26(28)33-19/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,35)(H2,30,32,33);3-11,13-14H,12H2,1-2H3,(H2,29,30,31)(H,33,35,39);3-12,14H,13H2,1-2H3,(H2,29,31,32)(H,33,35,39);2-11,13H,12H2,1H3,(H2,28,33)(H2,27,30,31).

What are the key properties of 6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?

6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine has a molecular weight of 2148.52 g/mol, XLogP of 18.22, 19 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 160740852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).