1-[4-[4-amino-3-[5-[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

C41H44N14O3 — CID 138706181

IUPAC1-[4-[4-amino-3-[5-[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
SMILESCC(=O)N1CCC(n2nc(-c3cc4cc(CC(C)N5CCC(n6nc(-c7cc8cccc(O)c8[nH]7)c7c(N)ncnc76)CC5)c(O)cc4[nH]3)c3c(N)ncnc32)CC1
InChIInChI=1S/C41H44N14O3/c1-21(52-10-6-26(7-11-52)54-41-34(39(43)45-20-47-41)37(51-54)30-16-23-4-3-5-31(57)35(23)49-30)14-25-15-24-17-29(48-28(24)18-32(25)58)36-33-38(42)44-19-46-40(33)55(50-36)27-8-12-53(13-9-27)22(2)56/h3-5,15-21,26-27,48-49,57-58H,6-14H2,1-2H3,(H2,42,44,46)(H2,43,45,47)
InChIKeySYPXBORHWNFSAL-UHFFFAOYSA-N
MW780.90 g/mol
LogP5.29
Rot. Bonds7

About 1-[4-[4-amino-3-[5-[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

1-[4-[4-amino-3-[5-[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 138706181) has the molecular formula C41H44N14O3 and a molecular weight of 780.90 g/mol. Its IUPAC name is 1-[4-[4-amino-3-[5-[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 Name1-[4-[4-amino-3-[5-[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 CID138706181
Molecular FormulaC41H44N14O3
Molecular Weight780.90 g/mol
Exact Mass780.37
IUPAC Name1-[4-[4-amino-3-[5-[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
SMILESCC(=O)N1CCC(n2nc(-c3cc4cc(CC(C)N5CCC(n6nc(-c7cc8cccc(O)c8[nH]7)c7c(N)ncnc76)CC5)c(O)cc4[nH]3)c3c(N)ncnc32)CC1
InChIInChI=1S/C41H44N14O3/c1-21(52-10-6-26(7-11-52)54-41-34(39(43)45-20-47-41)37(51-54)30-16-23-4-3-5-31(57)35(23)49-30)14-25-15-24-17-29(48-28(24)18-32(25)58)36-33-38(42)44-19-46-40(33)55(50-36)27-8-12-53(13-9-27)22(2)56/h3-5,15-21,26-27,48-49,57-58H,6-14H2,1-2H3,(H2,42,44,46)(H2,43,45,47)
InChIKeySYPXBORHWNFSAL-UHFFFAOYSA-N
XLogP5.29
TPSA234.83 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500780.90
LogP ≤ 55.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 1-[4-[4-amino-3-[5-[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-[5-[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 1-[4-[4-amino-3-[5-[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 138706181) is 1-[4-[4-amino-3-[5-[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 1-[4-[4-amino-3-[5-[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 1-[4-[4-amino-3-[5-[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(-c3cc4cc(CC(C)N5CCC(n6nc(-c7cc8cccc(O)c8[nH]7)c7c(N)ncnc76)CC5)c(O)cc4[nH]3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[4-amino-3-[5-[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 SYPXBORHWNFSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N14O3/c1-21(52-10-6-26(7-11-52)54-41-34(39(43)45-20-47-41)37(51-54)30-16-23-4-3-5-31(57)35(23)49-30)14-25-15-24-17-29(48-28(24)18-32(25)58)36-33-38(42)44-19-46-40(33)55(50-36)27-8-12-53(13-9-27)22(2)56/h3-5,15-21,26-27,48-49,57-58H,6-14H2,1-2H3,(H2,42,44,46)(H2,43,45,47).
What are the key properties of 1-[4-[4-amino-3-[5-[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?
1-[4-[4-amino-3-[5-[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 780.90 g/mol, XLogP of 5.29, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-3-[5-[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 138706181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).