1-[4-[4-amino-3-(4-chloro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C57H56Cl3N19O6 — CID 161301767

About 1-[4-[4-amino-3-(4-chloro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[4-[4-amino-3-(4-chloro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 161301767) has the molecular formula C57H56Cl3N19O6 and a molecular weight of 1209.56 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(4-chloro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[4-[4-amino-3-(4-chloro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 161301767
• Molecular Formula: C57H56Cl3N19O6
• Molecular Weight: 1209.56 g/mol
• Exact Mass: 1207.37
• IUPAC Name: 1-[4-[4-amino-3-(4-chloro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(=O)N1CCC(n2nc(-c3cc4c(Cl)ccc(O)c4[nH]3)c3c(N)ncnc32)CC1.COc1cc(Cl)c2[nH]c(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2c1.Nc1ncnc2c1c(-c1cc3cc(O)cc(Cl)c3[nH]1)nn2C1CCOCC1
• InChI: InChI=1S/C20H20ClN7O2.C19H19ClN6O2.C18H17ClN6O2/c1-10(29)27-6-4-11(5-7-27)28-20-16(19(22)23-9-24-20)18(26-28)14-8-12-13(21)2-3-15(30)17(12)25-14;1-27-12-6-10-7-14(24-16(10)13(20)8-12)17-15-18(21)22-9-23-19(15)26(25-17)11-2-4-28-5-3-11;19-12-7-11(26)5-9-6-13(23-15(9)12)16-14-17(20)21-8-22-18(14)25(24-16)10-1-3-27-4-2-10/h2-3,8-9,11,25,30H,4-7H2,1H3,(H2,22,23,24);6-9,11,24H,2-5H2,1H3,(H2,21,22,23);5-8,10,23,26H,1-4H2,(H2,20,21,22)
• InChIKey: VHSGUWSKWGWABW-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 344.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1209.56
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-(4-chloro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[4-[4-amino-3-(4-chloro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 161301767) is 1-[4-[4-amino-3-(4-chloro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[4-[4-amino-3-(4-chloro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[4-[4-amino-3-(4-chloro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(=O)N1CCC(n2nc(-c3cc4c(Cl)ccc(O)c4[nH]3)c3c(N)ncnc32)CC1.COc1cc(Cl)c2[nH]c(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2c1.Nc1ncnc2c1c(-c1cc3cc(O)cc(Cl)c3[nH]1)nn2C1CCOCC1.

What is the InChIKey of 1-[4-[4-amino-3-(4-chloro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is VHSGUWSKWGWABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O2.C19H19ClN6O2.C18H17ClN6O2/c1-10(29)27-6-4-11(5-7-27)28-20-16(19(22)23-9-24-20)18(26-28)14-8-12-13(21)2-3-15(30)17(12)25-14;1-27-12-6-10-7-14(24-16(10)13(20)8-12)17-15-18(21)22-9-23-19(15)26(25-17)11-2-4-28-5-3-11;19-12-7-11(26)5-9-6-13(23-15(9)12)16-14-17(20)21-8-22-18(14)25(24-16)10-1-3-27-4-2-10/h2-3,8-9,11,25,30H,4-7H2,1H3,(H2,22,23,24);6-9,11,24H,2-5H2,1H3,(H2,21,22,23);5-8,10,23,26H,1-4H2,(H2,20,21,22).

What are the key properties of 1-[4-[4-amino-3-(4-chloro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

1-[4-[4-amino-3-(4-chloro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1209.56 g/mol, XLogP of 9.94, 7 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-3-(4-chloro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 161301767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).