N-[6-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-(2-amino-4-pyridinyl)-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(2-amino-4-pyridinyl)-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C111H100F2N34O2S — CID 157269005

About N-[6-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-(2-amino-4-pyridinyl)-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(2-amino-4-pyridinyl)-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

N-[6-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-(2-amino-4-pyridinyl)-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(2-amino-4-pyridinyl)-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 157269005) has the molecular formula C111H100F2N34O2S and a molecular weight of 2012.32 g/mol. Its IUPAC name is N-[6-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-(2-amino-4-pyridinyl)-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(2-amino-4-pyridinyl)-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[6-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-(2-amino-4-pyridinyl)-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(2-amino-4-pyridinyl)-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 157269005
• Molecular Formula: C111H100F2N34O2S
• Molecular Weight: 2012.32 g/mol
• Exact Mass: 2010.85
• IUPAC Name: N-[6-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-(2-amino-4-pyridinyl)-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(2-amino-4-pyridinyl)-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4CCN4CCN(C)CC4)c4ncnc(N)c34)cc2s1.CN1CCN(CCc2nc3ccccc3cc2Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)CC1.Nc1cc(-c2nn(Cc3cc4ccccc4nc3-c3ccccc3)c3ncnc(N)c23)ccn1.Nc1cc(-c2nn(Cc3cc4ccccc4nc3-c3ccccc3F)c3ncnc(N)c23)ccn1
• InChI: InChI=1S/C31H32N10OS.C28H29FN8O.C26H19FN8.C26H20N8/c1-19(42)35-31-37-25-8-7-21(16-26(25)43-31)28-27-29(32)33-18-34-30(27)41(38-28)17-22-15-20-5-3-4-6-23(20)36-24(22)9-10-40-13-11-39(2)12-14-40;1-35-8-10-36(11-9-35)7-6-24-20(12-18-4-2-3-5-23(18)33-24)16-37-28-25(27(30)31-17-32-28)26(34-37)19-13-21(29)15-22(38)14-19;27-19-7-3-2-6-18(19)23-17(11-15-5-1-4-8-20(15)33-23)13-35-26-22(25(29)31-14-32-26)24(34-35)16-9-10-30-21(28)12-16;27-21-13-18(10-11-29-21)24-22-25(28)30-15-31-26(22)34(33-24)14-19-12-17-8-4-5-9-20(17)32-23(19)16-6-2-1-3-7-16/h3-8,15-16,18H,9-14,17H2,1-2H3,(H2,32,33,34)(H,35,37,42);2-5,12-15,17,38H,6-11,16H2,1H3,(H2,30,31,32);1-12,14H,13H2,(H2,28,30)(H2,29,31,32);1-13,15H,14H2,(H2,27,29)(H2,28,30,31)
• InChIKey: AYHXEFGDDXZYDO-UHFFFAOYSA-N
• XLogP: 16.11
• TPSA: 483.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 21
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2012.32
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-(2-amino-4-pyridinyl)-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(2-amino-4-pyridinyl)-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-[6-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-(2-amino-4-pyridinyl)-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(2-amino-4-pyridinyl)-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 157269005) is N-[6-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-(2-amino-4-pyridinyl)-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(2-amino-4-pyridinyl)-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[6-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-(2-amino-4-pyridinyl)-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(2-amino-4-pyridinyl)-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[6-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-(2-amino-4-pyridinyl)-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(2-amino-4-pyridinyl)-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4CCN4CCN(C)CC4)c4ncnc(N)c34)cc2s1.CN1CCN(CCc2nc3ccccc3cc2Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)CC1.Nc1cc(-c2nn(Cc3cc4ccccc4nc3-c3ccccc3)c3ncnc(N)c23)ccn1.Nc1cc(-c2nn(Cc3cc4ccccc4nc3-c3ccccc3F)c3ncnc(N)c23)ccn1.

What is the InChIKey of N-[6-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-(2-amino-4-pyridinyl)-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(2-amino-4-pyridinyl)-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is AYHXEFGDDXZYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N10OS.C28H29FN8O.C26H19FN8.C26H20N8/c1-19(42)35-31-37-25-8-7-21(16-26(25)43-31)28-27-29(32)33-18-34-30(27)41(38-28)17-22-15-20-5-3-4-6-23(20)36-24(22)9-10-40-13-11-39(2)12-14-40;1-35-8-10-36(11-9-35)7-6-24-20(12-18-4-2-3-5-23(18)33-24)16-37-28-25(27(30)31-17-32-28)26(34-37)19-13-21(29)15-22(38)14-19;27-19-7-3-2-6-18(19)23-17(11-15-5-1-4-8-20(15)33-23)13-35-26-22(25(29)31-14-32-26)24(34-35)16-9-10-30-21(28)12-16;27-21-13-18(10-11-29-21)24-22-25(28)30-15-31-26(22)34(33-24)14-19-12-17-8-4-5-9-20(17)32-23(19)16-6-2-1-3-7-16/h3-8,15-16,18H,9-14,17H2,1-2H3,(H2,32,33,34)(H,35,37,42);2-5,12-15,17,38H,6-11,16H2,1H3,(H2,30,31,32);1-12,14H,13H2,(H2,28,30)(H2,29,31,32);1-13,15H,14H2,(H2,27,29)(H2,28,30,31).

What are the key properties of N-[6-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-(2-amino-4-pyridinyl)-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(2-amino-4-pyridinyl)-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

N-[6-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-(2-amino-4-pyridinyl)-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(2-amino-4-pyridinyl)-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2012.32 g/mol, XLogP of 16.11, 21 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-(2-amino-4-pyridinyl)-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(2-amino-4-pyridinyl)-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 157269005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).