3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;N-[6-[4-amino-1-[[2-(dimethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-amine

C95H84FN31O3S — CID 157458672

About 3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;N-[6-[4-amino-1-[[2-(dimethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-amine

3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;N-[6-[4-amino-1-[[2-(dimethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-amine (PubChem CID 157458672) has the molecular formula C95H84FN31O3S and a molecular weight of 1759.00 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;N-[6-[4-amino-1-[[2-(dimethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-amine.

Molecular Properties

• Compound Name: 3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;N-[6-[4-amino-1-[[2-(dimethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-amine
• PubChem CID: 157458672
• Molecular Formula: C95H84FN31O3S
• Molecular Weight: 1759.00 g/mol
• Exact Mass: 1757.71
• IUPAC Name: 3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;N-[6-[4-amino-1-[[2-(dimethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-amine
• SMILES: CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N(C)C)c4ncnc(N)c34)cc2s1.CN(C)c1ncccc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.CN(C)c1ncccc1Cn1nc(-c2cccc(O)c2)c2c(N)ncnc21.Cc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)ccc3c2)c2c(N)ncnc21
• InChI: InChI=1S/C31H24N8.C26H23N9OS.C19H18FN7O.C19H19N7O/c1-18-6-2-4-8-23(18)28-22(15-19-7-3-5-9-24(19)37-28)16-39-31-27(30(33)34-17-35-31)29(38-39)21-10-12-25-20(14-21)11-13-26(32)36-25;1-14(36)30-26-32-19-9-8-16(11-20(19)37-26)22-21-23(27)28-13-29-25(21)35(33-22)12-17-10-15-6-4-5-7-18(15)31-24(17)34(2)3;1-26(2)18-11(4-3-5-22-18)9-27-19-15(17(21)23-10-24-19)16(25-27)12-6-13(20)8-14(28)7-12;1-25(2)18-13(6-4-8-21-18)10-26-19-15(17(20)22-11-23-19)16(24-26)12-5-3-7-14(27)9-12/h2-15,17H,16H2,1H3,(H2,32,36)(H2,33,34,35);4-11,13H,12H2,1-3H3,(H2,27,28,29)(H,30,32,36);3-8,10,28H,9H2,1-2H3,(H2,21,23,24);3-9,11,27H,10H2,1-2H3,(H2,20,22,23)
• InChIKey: BTQXGRNLEDWKFU-UHFFFAOYSA-N
• XLogP: 14.80
• TPSA: 461.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 17
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1759.00
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

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

The IUPAC name of 3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;N-[6-[4-amino-1-[[2-(dimethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-amine (CID 157458672) is 3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;N-[6-[4-amino-1-[[2-(dimethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-amine.

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

The canonical SMILES for 3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;N-[6-[4-amino-1-[[2-(dimethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-amine is CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N(C)C)c4ncnc(N)c34)cc2s1.CN(C)c1ncccc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.CN(C)c1ncccc1Cn1nc(-c2cccc(O)c2)c2c(N)ncnc21.Cc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)ccc3c2)c2c(N)ncnc21.

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

The InChIKey is BTQXGRNLEDWKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N8.C26H23N9OS.C19H18FN7O.C19H19N7O/c1-18-6-2-4-8-23(18)28-22(15-19-7-3-5-9-24(19)37-28)16-39-31-27(30(33)34-17-35-31)29(38-39)21-10-12-25-20(14-21)11-13-26(32)36-25;1-14(36)30-26-32-19-9-8-16(11-20(19)37-26)22-21-23(27)28-13-29-25(21)35(33-22)12-17-10-15-6-4-5-7-18(15)31-24(17)34(2)3;1-26(2)18-11(4-3-5-22-18)9-27-19-15(17(21)23-10-24-19)16(25-27)12-6-13(20)8-14(28)7-12;1-25(2)18-13(6-4-8-21-18)10-26-19-15(17(20)22-11-23-19)16(24-26)12-5-3-7-14(27)9-12/h2-15,17H,16H2,1H3,(H2,32,36)(H2,33,34,35);4-11,13H,12H2,1-3H3,(H2,27,28,29)(H,30,32,36);3-8,10,28H,9H2,1-2H3,(H2,21,23,24);3-9,11,27H,10H2,1-2H3,(H2,20,22,23).

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

3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;N-[6-[4-amino-1-[[2-(dimethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-amine has a molecular weight of 1759.00 g/mol, XLogP of 14.80, 17 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;N-[6-[4-amino-1-[[2-(dimethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-amine is sourced from PubChem (CID 157458672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).