3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;N-[6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide

C107H99FN32O4S — CID 160879935

About 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;N-[6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide

3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;N-[6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide (PubChem CID 160879935) has the molecular formula C107H99FN32O4S and a molecular weight of 1948.25 g/mol. Its IUPAC name is 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;N-[6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;N-[6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide
• PubChem CID: 160879935
• Molecular Formula: C107H99FN32O4S
• Molecular Weight: 1948.25 g/mol
• Exact Mass: 1946.82
• IUPAC Name: 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;N-[6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(-c2nn(Cc3cc4ccccc4nc3N3CCCC3)c3ncnc(N)c23)c1.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCCC4)c4ncnc(N)c34)cc2s1.CC(c1cc2ccccc2nc1N1CCCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.NC(=O)c1cccc(-c2nn(Cc3cc4ccccc4nc3N3CCCC3)c3ncnc(N)c23)c1
• InChI: InChI=1S/C28H25N9OS.C27H26N8O.C26H24FN7O.C26H24N8O/c1-16(38)32-28-34-21-9-8-18(13-22(21)39-28)24-23-25(29)30-15-31-27(23)37(35-24)14-19-12-17-6-2-3-7-20(17)33-26(19)36-10-4-5-11-36;1-17(36)31-21-9-6-8-19(14-21)24-23-25(28)29-16-30-27(23)35(33-24)15-20-13-18-7-2-3-10-22(18)32-26(20)34-11-4-5-12-34;1-15(20-12-16-6-2-3-7-21(16)31-25(20)33-8-4-5-9-33)34-26-22(24(28)29-14-30-26)23(32-34)17-10-18(27)13-19(35)11-17;27-23-21-22(17-7-5-8-18(13-17)24(28)35)32-34(26(21)30-15-29-23)14-19-12-16-6-1-2-9-20(16)31-25(19)33-10-3-4-11-33/h2-3,6-9,12-13,15H,4-5,10-11,14H2,1H3,(H2,29,30,31)(H,32,34,38);2-3,6-10,13-14,16H,4-5,11-12,15H2,1H3,(H,31,36)(H2,28,29,30);2-3,6-7,10-15,35H,4-5,8-9H2,1H3,(H2,28,29,30);1-2,5-9,12-13,15H,3-4,10-11,14H2,(H2,28,35)(H2,27,29,30)
• InChIKey: SMWZILSLKVKOQN-UHFFFAOYSA-N
• XLogP: 17.12
• TPSA: 477.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 19
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1948.25
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;N-[6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide?

The IUPAC name of 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;N-[6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide (CID 160879935) is 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;N-[6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide.

What is the SMILES notation for 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;N-[6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide?

The canonical SMILES for 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;N-[6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2nn(Cc3cc4ccccc4nc3N3CCCC3)c3ncnc(N)c23)c1.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCCC4)c4ncnc(N)c34)cc2s1.CC(c1cc2ccccc2nc1N1CCCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.NC(=O)c1cccc(-c2nn(Cc3cc4ccccc4nc3N3CCCC3)c3ncnc(N)c23)c1.

What is the InChIKey of 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;N-[6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide?

The InChIKey is SMWZILSLKVKOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9OS.C27H26N8O.C26H24FN7O.C26H24N8O/c1-16(38)32-28-34-21-9-8-18(13-22(21)39-28)24-23-25(29)30-15-31-27(23)37(35-24)14-19-12-17-6-2-3-7-20(17)33-26(19)36-10-4-5-11-36;1-17(36)31-21-9-6-8-19(14-21)24-23-25(28)29-16-30-27(23)35(33-24)15-20-13-18-7-2-3-10-22(18)32-26(20)34-11-4-5-12-34;1-15(20-12-16-6-2-3-7-21(16)31-25(20)33-8-4-5-9-33)34-26-22(24(28)29-14-30-26)23(32-34)17-10-18(27)13-19(35)11-17;27-23-21-22(17-7-5-8-18(13-17)24(28)35)32-34(26(21)30-15-29-23)14-19-12-16-6-1-2-9-20(16)31-25(19)33-10-3-4-11-33/h2-3,6-9,12-13,15H,4-5,10-11,14H2,1H3,(H2,29,30,31)(H,32,34,38);2-3,6-10,13-14,16H,4-5,11-12,15H2,1H3,(H,31,36)(H2,28,29,30);2-3,6-7,10-15,35H,4-5,8-9H2,1H3,(H2,28,29,30);1-2,5-9,12-13,15H,3-4,10-11,14H2,(H2,28,35)(H2,27,29,30).

What are the key properties of 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;N-[6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide?

3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;N-[6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide has a molecular weight of 1948.25 g/mol, XLogP of 17.12, 19 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide;N-[6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide is sourced from PubChem (CID 160879935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).