2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol

C67H57F2N25O4 — CID 123808231

About 2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol

2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol (PubChem CID 123808231) has the molecular formula C67H57F2N25O4 and a molecular weight of 1314.36 g/mol. Its IUPAC name is 2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol.

Molecular Properties

• Compound Name: 2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
• PubChem CID: 123808231
• Molecular Formula: C67H57F2N25O4
• Molecular Weight: 1314.36 g/mol
• Exact Mass: 1313.50
• IUPAC Name: 2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
• SMILES: Cc1nc(Oc2ccc3[nH]c(-c4nn(C(C)COc5ccc6[nH]c(-c7nn(C(C)Oc8cc9cc(-c%10nn(C(C)C)c%11ncnc(N)c%10%11)[nH]c9cc8F)c8ncnc(N)c78)cc6c5F)c5ccnc(N)c45)cc3c2)cn1CCn1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
• InChI: InChI=1S/C67H57F2N25O4/c1-29(2)92-66-54(63(72)76-27-79-66)59(87-92)46-20-35-21-50(39(68)23-43(35)85-46)97-32(5)94-67-55(64(73)77-28-80-67)60(89-94)47-22-38-42(84-47)10-11-49(56(38)69)96-25-30(3)93-48-12-13-74-61(70)52(48)57(88-93)44-19-34-17-37(7-9-41(34)83-44)98-51-24-90(31(4)81-51)14-15-91-65-53(62(71)75-26-78-65)58(86-91)45-18-33-16-36(95)6-8-40(33)82-45/h6-13,16-24,26-30,32,82-85,95H,14-15,25H2,1-5H3,(H2,70,74)(H2,71,75,78)(H2,72,76,79)(H2,73,77,80)
• InChIKey: VTEJUAOCSAGTSE-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 394.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1314.36
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?

The IUPAC name of 2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol (CID 123808231) is 2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol.

What is the SMILES notation for 2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?

The canonical SMILES for 2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol is Cc1nc(Oc2ccc3[nH]c(-c4nn(C(C)COc5ccc6[nH]c(-c7nn(C(C)Oc8cc9cc(-c%10nn(C(C)C)c%11ncnc(N)c%10%11)[nH]c9cc8F)c8ncnc(N)c78)cc6c5F)c5ccnc(N)c45)cc3c2)cn1CCn1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21.

What is the InChIKey of 2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?

The InChIKey is VTEJUAOCSAGTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H57F2N25O4/c1-29(2)92-66-54(63(72)76-27-79-66)59(87-92)46-20-35-21-50(39(68)23-43(35)85-46)97-32(5)94-67-55(64(73)77-28-80-67)60(89-94)47-22-38-42(84-47)10-11-49(56(38)69)96-25-30(3)93-48-12-13-74-61(70)52(48)57(88-93)44-19-34-17-37(7-9-41(34)83-44)98-51-24-90(31(4)81-51)14-15-91-65-53(62(71)75-26-78-65)58(86-91)45-18-33-16-36(95)6-8-40(33)82-45/h6-13,16-24,26-30,32,82-85,95H,14-15,25H2,1-5H3,(H2,70,74)(H2,71,75,78)(H2,72,76,79)(H2,73,77,80).

What are the key properties of 2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?

2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol has a molecular weight of 1314.36 g/mol, XLogP of 11.57, 17 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol is sourced from PubChem (CID 123808231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).