2-[4-amino-1-[1-[1-[[2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol

C43H47ClN14O3 — CID 136950939

IUPAC2-[4-amino-1-[1-[1-[[2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol
SMILESCC(Oc1ccc2[nH]c(-c3nn(C4CCC(N5CCOCC5)CC4)c4ncnc(N)c34)cc2c1)N1CCC(n2nc(-c3cc4cc(O)cc(Cl)c4[nH]3)c3c(N)ncnc32)CC1
InChIInChI=1S/C43H47ClN14O3/c1-23(55-10-8-28(9-11-55)58-43-36(41(46)48-22-50-43)39(54-58)34-19-25-16-29(59)20-31(44)37(25)52-34)61-30-6-7-32-24(17-30)18-33(51-32)38-35-40(45)47-21-49-42(35)57(53-38)27-4-2-26(3-5-27)56-12-14-60-15-13-56/h6-7,16-23,26-28,51-52,59H,2-5,8-15H2,1H3,(H2,45,47,49)(H2,46,48,50)
InChIKeyWYAZIORMLICYFY-UHFFFAOYSA-N
MW843.40 g/mol
LogP6.66
Rot. Bonds8

About 2-[4-amino-1-[1-[1-[[2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol

2-[4-amino-1-[1-[1-[[2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol (PubChem CID 136950939) has the molecular formula C43H47ClN14O3 and a molecular weight of 843.40 g/mol. Its IUPAC name is 2-[4-amino-1-[1-[1-[[2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol.

Molecular Properties

Compound Name2-[4-amino-1-[1-[1-[[2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol
PubChem CID136950939
Molecular FormulaC43H47ClN14O3
Molecular Weight843.40 g/mol
Exact Mass842.36
IUPAC Name2-[4-amino-1-[1-[1-[[2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol
SMILESCC(Oc1ccc2[nH]c(-c3nn(C4CCC(N5CCOCC5)CC4)c4ncnc(N)c34)cc2c1)N1CCC(n2nc(-c3cc4cc(O)cc(Cl)c4[nH]3)c3c(N)ncnc32)CC1
InChIInChI=1S/C43H47ClN14O3/c1-23(55-10-8-28(9-11-55)58-43-36(41(46)48-22-50-43)39(54-58)34-19-25-16-29(59)20-31(44)37(25)52-34)61-30-6-7-32-24(17-30)18-33(51-32)38-35-40(45)47-21-49-42(35)57(53-38)27-4-2-26(3-5-27)56-12-14-60-15-13-56/h6-7,16-23,26-28,51-52,59H,2-5,8-15H2,1H3,(H2,45,47,49)(H2,46,48,50)
InChIKeyWYAZIORMLICYFY-UHFFFAOYSA-N
XLogP6.66
TPSA215.99 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.40
LogP ≤ 56.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 2-[4-amino-1-[1-[1-[[2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-[1-[1-[[2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol?
The IUPAC name of 2-[4-amino-1-[1-[1-[[2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol (CID 136950939) is 2-[4-amino-1-[1-[1-[[2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol.
What is the SMILES notation for 2-[4-amino-1-[1-[1-[[2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol?
The canonical SMILES for 2-[4-amino-1-[1-[1-[[2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol is CC(Oc1ccc2[nH]c(-c3nn(C4CCC(N5CCOCC5)CC4)c4ncnc(N)c34)cc2c1)N1CCC(n2nc(-c3cc4cc(O)cc(Cl)c4[nH]3)c3c(N)ncnc32)CC1.
What is the InChIKey of 2-[4-amino-1-[1-[1-[[2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol?
The InChIKey is WYAZIORMLICYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47ClN14O3/c1-23(55-10-8-28(9-11-55)58-43-36(41(46)48-22-50-43)39(54-58)34-19-25-16-29(59)20-31(44)37(25)52-34)61-30-6-7-32-24(17-30)18-33(51-32)38-35-40(45)47-21-49-42(35)57(53-38)27-4-2-26(3-5-27)56-12-14-60-15-13-56/h6-7,16-23,26-28,51-52,59H,2-5,8-15H2,1H3,(H2,45,47,49)(H2,46,48,50).
What are the key properties of 2-[4-amino-1-[1-[1-[[2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol?
2-[4-amino-1-[1-[1-[[2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol has a molecular weight of 843.40 g/mol, XLogP of 6.66, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-[1-[1-[[2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-yl]oxy]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol is sourced from PubChem (CID 136950939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).