2-[2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-4-chloro-7-hydroxy-1H-indol-5-yl]-1-[4-[4-amino-3-[4-[2-[4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]-6-hydroxy-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone

C61H62ClN21O5 — CID 138706268

About 2-[2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-4-chloro-7-hydroxy-1H-indol-5-yl]-1-[4-[4-amino-3-[4-[2-[4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]-6-hydroxy-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone

2-[2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-4-chloro-7-hydroxy-1H-indol-5-yl]-1-[4-[4-amino-3-[4-[2-[4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]-6-hydroxy-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 138706268) has the molecular formula C61H62ClN21O5 and a molecular weight of 1204.76 g/mol. Its IUPAC name is 2-[2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-4-chloro-7-hydroxy-1H-indol-5-yl]-1-[4-[4-amino-3-[4-[2-[4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]-6-hydroxy-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-4-chloro-7-hydroxy-1H-indol-5-yl]-1-[4-[4-amino-3-[4-[2-[4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]-6-hydroxy-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
• PubChem CID: 138706268
• Molecular Formula: C61H62ClN21O5
• Molecular Weight: 1204.76 g/mol
• Exact Mass: 1203.49
• IUPAC Name: 2-[2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-4-chloro-7-hydroxy-1H-indol-5-yl]-1-[4-[4-amino-3-[4-[2-[4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]-6-hydroxy-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(n2nc(-c3cc4c(Cl)c(CC(=O)N5CCC(n6nc(-c7cc8c(CC(C)N9CCC(n%10nc(-c%11cc%12cccc(O)c%12[nH]%11)c%11c(N)ncnc%11%10)CC9)cc(O)cc8[nH]7)c7c(N)ncnc76)CC5)cc(O)c4[nH]3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C61H62ClN21O5/c1-29(78-12-6-34(7-13-78)81-59-47(56(63)66-26-69-59)53(75-81)41-20-31-4-3-5-44(86)51(31)73-41)18-32-19-37(85)23-40-38(32)24-42(72-40)54-48-57(64)67-27-70-60(48)83(76-54)36-10-16-80(17-11-36)46(88)22-33-21-45(87)52-39(50(33)62)25-43(74-52)55-49-58(65)68-28-71-61(49)82(77-55)35-8-14-79(15-9-35)30(2)84/h3-5,19-21,23-29,34-36,72-74,85-87H,6-18,22H2,1-2H3,(H2,63,66,69)(H2,64,67,70)(H2,65,68,71)
• InChIKey: JSWALBWYLYCIBQ-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 360.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1204.76
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-4-chloro-7-hydroxy-1H-indol-5-yl]-1-[4-[4-amino-3-[4-[2-[4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]-6-hydroxy-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-4-chloro-7-hydroxy-1H-indol-5-yl]-1-[4-[4-amino-3-[4-[2-[4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]-6-hydroxy-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (CID 138706268) is 2-[2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-4-chloro-7-hydroxy-1H-indol-5-yl]-1-[4-[4-amino-3-[4-[2-[4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]-6-hydroxy-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-4-chloro-7-hydroxy-1H-indol-5-yl]-1-[4-[4-amino-3-[4-[2-[4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]-6-hydroxy-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-4-chloro-7-hydroxy-1H-indol-5-yl]-1-[4-[4-amino-3-[4-[2-[4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]-6-hydroxy-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2nc(-c3cc4c(Cl)c(CC(=O)N5CCC(n6nc(-c7cc8c(CC(C)N9CCC(n%10nc(-c%11cc%12cccc(O)c%12[nH]%11)c%11c(N)ncnc%11%10)CC9)cc(O)cc8[nH]7)c7c(N)ncnc76)CC5)cc(O)c4[nH]3)c3c(N)ncnc32)CC1.

What is the InChIKey of 2-[2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-4-chloro-7-hydroxy-1H-indol-5-yl]-1-[4-[4-amino-3-[4-[2-[4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]-6-hydroxy-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

The InChIKey is JSWALBWYLYCIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H62ClN21O5/c1-29(78-12-6-34(7-13-78)81-59-47(56(63)66-26-69-59)53(75-81)41-20-31-4-3-5-44(86)51(31)73-41)18-32-19-37(85)23-40-38(32)24-42(72-40)54-48-57(64)67-27-70-60(48)83(76-54)36-10-16-80(17-11-36)46(88)22-33-21-45(87)52-39(50(33)62)25-43(74-52)55-49-58(65)68-28-71-61(49)82(77-55)35-8-14-79(15-9-35)30(2)84/h3-5,19-21,23-29,34-36,72-74,85-87H,6-18,22H2,1-2H3,(H2,63,66,69)(H2,64,67,70)(H2,65,68,71).

What are the key properties of 2-[2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-4-chloro-7-hydroxy-1H-indol-5-yl]-1-[4-[4-amino-3-[4-[2-[4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]-6-hydroxy-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

2-[2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-4-chloro-7-hydroxy-1H-indol-5-yl]-1-[4-[4-amino-3-[4-[2-[4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]-6-hydroxy-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 1204.76 g/mol, XLogP of 7.93, 11 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-4-chloro-7-hydroxy-1H-indol-5-yl]-1-[4-[4-amino-3-[4-[2-[4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propyl]-6-hydroxy-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 138706268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).