5-[2-[4-amino-3-[5-[2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-7-ol

C48H44N18O2 — CID 136623581

IUPAC5-[2-[4-amino-3-[5-[2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-7-ol
SMILESCC(C)n1nc(-c2cc3cc(CC(C)n4nc(-c5cc6cc(CC(C)n7nc(-c8cc9cc(O)ccc9[nH]8)c8c(N)ncnc87)ccc6[nH]5)c5c(N)ncnc54)cc(O)c3[nH]2)c2c(N)ncnc21
InChIInChI=1S/C48H44N18O2/c1-21(2)64-46-36(43(49)52-18-55-46)42(61-64)34-17-28-12-25(13-35(68)39(28)60-34)10-23(4)66-48-37(44(50)54-20-57-48)40(63-66)32-15-26-11-24(5-7-30(26)58-32)9-22(3)65-47-38(45(51)53-19-56-47)41(62-65)33-16-27-14-29(67)6-8-31(27)59-33/h5-8,11-23,58-60,67-68H,9-10H2,1-4H3,(H2,49,52,55)(H2,50,54,57)(H2,51,53,56)
InChIKeyIXZVBUMZRGYVAJ-UHFFFAOYSA-N
MW905.00 g/mol
LogP7.90
Rot. Bonds10

About 5-[2-[4-amino-3-[5-[2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-7-ol

5-[2-[4-amino-3-[5-[2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-7-ol (PubChem CID 136623581) has the molecular formula C48H44N18O2 and a molecular weight of 905.00 g/mol. Its IUPAC name is 5-[2-[4-amino-3-[5-[2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-7-ol.

Molecular Properties

Compound Name5-[2-[4-amino-3-[5-[2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-7-ol
PubChem CID136623581
Molecular FormulaC48H44N18O2
Molecular Weight905.00 g/mol
Exact Mass904.39
IUPAC Name5-[2-[4-amino-3-[5-[2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-7-ol
SMILESCC(C)n1nc(-c2cc3cc(CC(C)n4nc(-c5cc6cc(CC(C)n7nc(-c8cc9cc(O)ccc9[nH]8)c8c(N)ncnc87)ccc6[nH]5)c5c(N)ncnc54)cc(O)c3[nH]2)c2c(N)ncnc21
InChIInChI=1S/C48H44N18O2/c1-21(2)64-46-36(43(49)52-18-55-46)42(61-64)34-17-28-12-25(13-35(68)39(28)60-34)10-23(4)66-48-37(44(50)54-20-57-48)40(63-66)32-15-26-11-24(5-7-30(26)58-32)9-22(3)65-47-38(45(51)53-19-56-47)41(62-65)33-16-27-14-29(67)6-8-31(27)59-33/h5-8,11-23,58-60,67-68H,9-10H2,1-4H3,(H2,49,52,55)(H2,50,54,57)(H2,51,53,56)
InChIKeyIXZVBUMZRGYVAJ-UHFFFAOYSA-N
XLogP7.90
TPSA296.69 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500905.00
LogP ≤ 57.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze 5-[2-[4-amino-3-[5-[2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-7-ol with MolForge

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Related Compounds

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CID 135565635
US10172858, Table 2.62
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US10172858, Table 2.42
CID 136088604
US10172858, Table 2.11
CID 136088611
US10172858, Table 2.12
CID 135911761
US10172858, Table 2.26
CID 135911775
US10172858, Table 2.49
CID 135911778
US10172858, Table 2.55
CID 136088574
US10172858, Table 2.33
CID 136088582
US10172858, Table 2.30
CID 136088585
US10172858, Table 2.64
CID 136088589
US10172858, Table 2.52
CID 136088591

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-amino-3-[5-[2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-7-ol?
The IUPAC name of 5-[2-[4-amino-3-[5-[2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-7-ol (CID 136623581) is 5-[2-[4-amino-3-[5-[2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-7-ol.
What is the SMILES notation for 5-[2-[4-amino-3-[5-[2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-7-ol?
The canonical SMILES for 5-[2-[4-amino-3-[5-[2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-7-ol is CC(C)n1nc(-c2cc3cc(CC(C)n4nc(-c5cc6cc(CC(C)n7nc(-c8cc9cc(O)ccc9[nH]8)c8c(N)ncnc87)ccc6[nH]5)c5c(N)ncnc54)cc(O)c3[nH]2)c2c(N)ncnc21.
What is the InChIKey of 5-[2-[4-amino-3-[5-[2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-7-ol?
The InChIKey is IXZVBUMZRGYVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N18O2/c1-21(2)64-46-36(43(49)52-18-55-46)42(61-64)34-17-28-12-25(13-35(68)39(28)60-34)10-23(4)66-48-37(44(50)54-20-57-48)40(63-66)32-15-26-11-24(5-7-30(26)58-32)9-22(3)65-47-38(45(51)53-19-56-47)41(62-65)33-16-27-14-29(67)6-8-31(27)59-33/h5-8,11-23,58-60,67-68H,9-10H2,1-4H3,(H2,49,52,55)(H2,50,54,57)(H2,51,53,56).
What are the key properties of 5-[2-[4-amino-3-[5-[2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-7-ol?
5-[2-[4-amino-3-[5-[2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-7-ol has a molecular weight of 905.00 g/mol, XLogP of 7.90, 10 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-amino-3-[5-[2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-7-ol is sourced from PubChem (CID 136623581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).