6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide

C78H71N31OS3 — CID 159624011

About 6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide

6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 159624011) has the molecular formula C78H71N31OS3 and a molecular weight of 1554.84 g/mol. Its IUPAC name is 6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 159624011
• Molecular Formula: C78H71N31OS3
• Molecular Weight: 1554.84 g/mol
• Exact Mass: 1553.56
• IUPAC Name: 6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2ccc(-c3nn(Cc4nc5ccccc5nc4N4CCCC4)c4ncnc(N)c34)cc2s1.CN1CCN(c2nc3ccccc3nc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1.Nc1nc2ccc(-c3nn(Cc4nc5ccccc5nc4N4CCCC4)c4ncnc(N)c34)cc2s1
• InChI: InChI=1S/C27H24N10OS.C26H25N11S.C25H22N10S/c1-15(38)31-27-34-19-9-8-16(12-21(19)39-27)23-22-24(28)29-14-30-26(22)37(35-23)13-20-25(36-10-4-5-11-36)33-18-7-3-2-6-17(18)32-20;1-35-8-10-36(11-9-35)24-19(31-16-4-2-3-5-17(16)32-24)13-37-25-21(23(27)29-14-30-25)22(34-37)15-6-7-18-20(12-15)38-26(28)33-18;26-22-20-21(14-7-8-17-19(11-14)36-25(27)32-17)33-35(24(20)29-13-28-22)12-18-23(34-9-3-4-10-34)31-16-6-2-1-5-15(16)30-18/h2-3,6-9,12,14H,4-5,10-11,13H2,1H3,(H2,28,29,30)(H,31,34,38);2-7,12,14H,8-11,13H2,1H3,(H2,28,33)(H2,27,29,30);1-2,5-8,11,13H,3-4,9-10,12H2,(H2,27,32)(H2,26,28,29)
• InChIKey: MOGGPTSCJCTPJD-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 418.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 13
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1554.84
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of 6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (CID 159624011) is 6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for 6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for 6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3nn(Cc4nc5ccccc5nc4N4CCCC4)c4ncnc(N)c34)cc2s1.CN1CCN(c2nc3ccccc3nc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1.Nc1nc2ccc(-c3nn(Cc4nc5ccccc5nc4N4CCCC4)c4ncnc(N)c34)cc2s1.

What is the InChIKey of 6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is MOGGPTSCJCTPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N10OS.C26H25N11S.C25H22N10S/c1-15(38)31-27-34-19-9-8-16(12-21(19)39-27)23-22-24(28)29-14-30-26(22)37(35-23)13-20-25(36-10-4-5-11-36)33-18-7-3-2-6-17(18)32-20;1-35-8-10-36(11-9-35)24-19(31-16-4-2-3-5-17(16)32-24)13-37-25-21(23(27)29-14-30-25)22(34-37)15-6-7-18-20(12-15)38-26(28)33-18;26-22-20-21(14-7-8-17-19(11-14)36-25(27)32-17)33-35(24(20)29-13-28-22)12-18-23(34-9-3-4-10-34)31-16-6-2-1-5-15(16)30-18/h2-3,6-9,12,14H,4-5,10-11,13H2,1H3,(H2,28,29,30)(H,31,34,38);2-7,12,14H,8-11,13H2,1H3,(H2,28,33)(H2,27,29,30);1-2,5-8,11,13H,3-4,9-10,12H2,(H2,27,32)(H2,26,28,29).

What are the key properties of 6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?

6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 1554.84 g/mol, XLogP of 11.11, 13 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 159624011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).