4-[4-amino-1-[2-[6-[4-amino-1-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)anilino]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzene-1,2-diol

C39H33N17O2 — CID 155019954

IUPAC4-[4-amino-1-[2-[6-[4-amino-1-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)anilino]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzene-1,2-diol
SMILESCn1nc(-c2ccc(NCn3nc(-c4ccc5c(CCn6nc(-c7ccc(O)c(O)c7)c7c(N)ncnc76)c[nH]c5c4)c4c(N)ncnc43)cc2)c2c(N)ncnc21
InChIInChI=1S/C39H33N17O2/c1-54-37-28(34(40)44-15-47-37)31(51-54)19-2-6-23(7-3-19)50-18-56-39-30(36(42)46-17-49-39)32(53-56)20-4-8-24-22(14-43-25(24)12-20)10-11-55-38-29(35(41)45-16-48-38)33(52-55)21-5-9-26(57)27(58)13-21/h2-9,12-17,43,50,57-58H,10-11,18H2,1H3,(H2,40,44,47)(H2,41,45,48)(H2,42,46,49)
InChIKeyXHFAZYCFTYGWCO-UHFFFAOYSA-N
MW771.81 g/mol
LogP4.60
Rot. Bonds9

About 4-[4-amino-1-[2-[6-[4-amino-1-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)anilino]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzene-1,2-diol

4-[4-amino-1-[2-[6-[4-amino-1-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)anilino]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzene-1,2-diol (PubChem CID 155019954) has the molecular formula C39H33N17O2 and a molecular weight of 771.81 g/mol. Its IUPAC name is 4-[4-amino-1-[2-[6-[4-amino-1-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)anilino]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[4-amino-1-[2-[6-[4-amino-1-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)anilino]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzene-1,2-diol
PubChem CID155019954
Molecular FormulaC39H33N17O2
Molecular Weight771.81 g/mol
Exact Mass771.30
IUPAC Name4-[4-amino-1-[2-[6-[4-amino-1-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)anilino]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzene-1,2-diol
SMILESCn1nc(-c2ccc(NCn3nc(-c4ccc5c(CCn6nc(-c7ccc(O)c(O)c7)c7c(N)ncnc76)c[nH]c5c4)c4c(N)ncnc43)cc2)c2c(N)ncnc21
InChIInChI=1S/C39H33N17O2/c1-54-37-28(34(40)44-15-47-37)31(51-54)19-2-6-23(7-3-19)50-18-56-39-30(36(42)46-17-49-39)32(53-56)20-4-8-24-22(14-43-25(24)12-20)10-11-55-38-29(35(41)45-16-48-38)33(52-55)21-5-9-26(57)27(58)13-21/h2-9,12-17,43,50,57-58H,10-11,18H2,1H3,(H2,40,44,47)(H2,41,45,48)(H2,42,46,49)
InChIKeyXHFAZYCFTYGWCO-UHFFFAOYSA-N
XLogP4.60
TPSA277.14 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.81
LogP ≤ 54.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[4-amino-1-[2-[6-[4-amino-1-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)anilino]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzene-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[2-[6-[4-amino-1-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)anilino]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[4-amino-1-[2-[6-[4-amino-1-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)anilino]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzene-1,2-diol (CID 155019954) is 4-[4-amino-1-[2-[6-[4-amino-1-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)anilino]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[4-amino-1-[2-[6-[4-amino-1-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)anilino]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[4-amino-1-[2-[6-[4-amino-1-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)anilino]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzene-1,2-diol is Cn1nc(-c2ccc(NCn3nc(-c4ccc5c(CCn6nc(-c7ccc(O)c(O)c7)c7c(N)ncnc76)c[nH]c5c4)c4c(N)ncnc43)cc2)c2c(N)ncnc21.
What is the InChIKey of 4-[4-amino-1-[2-[6-[4-amino-1-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)anilino]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzene-1,2-diol?
The InChIKey is XHFAZYCFTYGWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N17O2/c1-54-37-28(34(40)44-15-47-37)31(51-54)19-2-6-23(7-3-19)50-18-56-39-30(36(42)46-17-49-39)32(53-56)20-4-8-24-22(14-43-25(24)12-20)10-11-55-38-29(35(41)45-16-48-38)33(52-55)21-5-9-26(57)27(58)13-21/h2-9,12-17,43,50,57-58H,10-11,18H2,1H3,(H2,40,44,47)(H2,41,45,48)(H2,42,46,49).
What are the key properties of 4-[4-amino-1-[2-[6-[4-amino-1-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)anilino]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzene-1,2-diol?
4-[4-amino-1-[2-[6-[4-amino-1-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)anilino]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzene-1,2-diol has a molecular weight of 771.81 g/mol, XLogP of 4.60, 9 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[2-[6-[4-amino-1-[[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)anilino]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzene-1,2-diol is sourced from PubChem (CID 155019954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).