2-[4-amino-1-[1-[[2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-4-ol

C34H27N13O2 — CID 136633366

IUPAC2-[4-amino-1-[1-[[2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-4-ol
SMILESCC(Oc1ccc2[nH]c(-c3nn(Cc4cccnc4)c4ncnc(N)c34)cc2c1)n1nc(-c2cc3c(O)cccc3[nH]2)c2c(N)ncnc21
InChIInChI=1S/C34H27N13O2/c1-17(47-34-28(32(36)39-16-41-34)30(45-47)25-12-21-23(43-25)5-2-6-26(21)48)49-20-7-8-22-19(10-20)11-24(42-22)29-27-31(35)38-15-40-33(27)46(44-29)14-18-4-3-9-37-13-18/h2-13,15-17,42-43,48H,14H2,1H3,(H2,35,38,40)(H2,36,39,41)
InChIKeyUNLGNBXPUYMHKQ-UHFFFAOYSA-N
MW649.68 g/mol
LogP5.17
Rot. Bonds7

About 2-[4-amino-1-[1-[[2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-4-ol

2-[4-amino-1-[1-[[2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-4-ol (PubChem CID 136633366) has the molecular formula C34H27N13O2 and a molecular weight of 649.68 g/mol. Its IUPAC name is 2-[4-amino-1-[1-[[2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-4-ol.

Molecular Properties

Compound Name2-[4-amino-1-[1-[[2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-4-ol
PubChem CID136633366
Molecular FormulaC34H27N13O2
Molecular Weight649.68 g/mol
Exact Mass649.24
IUPAC Name2-[4-amino-1-[1-[[2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-4-ol
SMILESCC(Oc1ccc2[nH]c(-c3nn(Cc4cccnc4)c4ncnc(N)c34)cc2c1)n1nc(-c2cc3c(O)cccc3[nH]2)c2c(N)ncnc21
InChIInChI=1S/C34H27N13O2/c1-17(47-34-28(32(36)39-16-41-34)30(45-47)25-12-21-23(43-25)5-2-6-26(21)48)49-20-7-8-22-19(10-20)11-24(42-22)29-27-31(35)38-15-40-33(27)46(44-29)14-18-4-3-9-37-13-18/h2-13,15-17,42-43,48H,14H2,1H3,(H2,35,38,40)(H2,36,39,41)
InChIKeyUNLGNBXPUYMHKQ-UHFFFAOYSA-N
XLogP5.17
TPSA213.17 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.68
LogP ≤ 55.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 2-[4-amino-1-[1-[[2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-[1-[[2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-4-ol?
The IUPAC name of 2-[4-amino-1-[1-[[2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-4-ol (CID 136633366) is 2-[4-amino-1-[1-[[2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-4-ol.
What is the SMILES notation for 2-[4-amino-1-[1-[[2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-4-ol?
The canonical SMILES for 2-[4-amino-1-[1-[[2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-4-ol is CC(Oc1ccc2[nH]c(-c3nn(Cc4cccnc4)c4ncnc(N)c34)cc2c1)n1nc(-c2cc3c(O)cccc3[nH]2)c2c(N)ncnc21.
What is the InChIKey of 2-[4-amino-1-[1-[[2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-4-ol?
The InChIKey is UNLGNBXPUYMHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N13O2/c1-17(47-34-28(32(36)39-16-41-34)30(45-47)25-12-21-23(43-25)5-2-6-26(21)48)49-20-7-8-22-19(10-20)11-24(42-22)29-27-31(35)38-15-40-33(27)46(44-29)14-18-4-3-9-37-13-18/h2-13,15-17,42-43,48H,14H2,1H3,(H2,35,38,40)(H2,36,39,41).
What are the key properties of 2-[4-amino-1-[1-[[2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-4-ol?
2-[4-amino-1-[1-[[2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-4-ol has a molecular weight of 649.68 g/mol, XLogP of 5.17, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-[1-[[2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-4-ol is sourced from PubChem (CID 136633366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).