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

C26H25N11S — CID 90294775

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-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine (PubChem CID 90294775) has the molecular formula C26H25N11S and a molecular weight of 523.63 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.

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
• PubChem CID: 90294775
• Molecular Formula: C26H25N11S
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.20
• 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
• SMILES: CN1CCN(c2nc3ccccc3nc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C26H25N11S/c1-35-8-10-36(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/h2-7,12,14H,8-11,13H2,1H3,(H2,28,33)(H2,27,29,30)
• InChIKey: GCGMCZGADYBINR-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 140.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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?

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 (CID 90294775) 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.

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?

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 is CN1CCN(c2nc3ccccc3nc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1.

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?

The InChIKey is GCGMCZGADYBINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N11S/c1-35-8-10-36(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/h2-7,12,14H,8-11,13H2,1H3,(H2,28,33)(H2,27,29,30).

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-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine has a molecular weight of 523.63 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 12 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 is sourced from PubChem (CID 90294775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).