6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[[3-[1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-(dimethylsulfamoylamino)pyrazolo[5,4-b]pyridin-1-yl]ethoxy]phenyl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridine

C44H53N11O7S — CID 123269872

IUPAC6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[[3-[1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-(dimethylsulfamoylamino)pyrazolo[5,4-b]pyridin-1-yl]ethoxy]phenyl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridine
SMILESCC(C)n1ncc2c(NCc3cccc(OC(C)n4ncc5c(NS(=O)(=O)N(C)C)cc(-c6cccc(OCC(O)CN)c6)nc54)c3)cc(-c3cccc(OCC(O)CN)c3)nc21
InChIInChI=1S/C44H53N11O7S/c1-27(2)54-43-37(23-48-54)41(18-39(50-43)30-10-7-12-34(16-30)60-25-32(56)20-45)47-22-29-9-6-14-36(15-29)62-28(3)55-44-38(24-49-55)42(52-63(58,59)53(4)5)19-40(51-44)31-11-8-13-35(17-31)61-26-33(57)21-46/h6-19,23-24,27-28,32-33,56-57H,20-22,25-26,45-46H2,1-5H3,(H,47,50)(H,51,52)
InChIKeyJZRXUUUANZNBQC-UHFFFAOYSA-N
MW880.04 g/mol
LogP4.92
Rot. Bonds20

About 6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[[3-[1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-(dimethylsulfamoylamino)pyrazolo[5,4-b]pyridin-1-yl]ethoxy]phenyl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridine

6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[[3-[1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-(dimethylsulfamoylamino)pyrazolo[5,4-b]pyridin-1-yl]ethoxy]phenyl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridine (PubChem CID 123269872) has the molecular formula C44H53N11O7S and a molecular weight of 880.04 g/mol. Its IUPAC name is 6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[[3-[1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-(dimethylsulfamoylamino)pyrazolo[5,4-b]pyridin-1-yl]ethoxy]phenyl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[[3-[1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-(dimethylsulfamoylamino)pyrazolo[5,4-b]pyridin-1-yl]ethoxy]phenyl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridine
PubChem CID123269872
Molecular FormulaC44H53N11O7S
Molecular Weight880.04 g/mol
Exact Mass879.39
IUPAC Name6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[[3-[1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-(dimethylsulfamoylamino)pyrazolo[5,4-b]pyridin-1-yl]ethoxy]phenyl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridine
SMILESCC(C)n1ncc2c(NCc3cccc(OC(C)n4ncc5c(NS(=O)(=O)N(C)C)cc(-c6cccc(OCC(O)CN)c6)nc54)c3)cc(-c3cccc(OCC(O)CN)c3)nc21
InChIInChI=1S/C44H53N11O7S/c1-27(2)54-43-37(23-48-54)41(18-39(50-43)30-10-7-12-34(16-30)60-25-32(56)20-45)47-22-29-9-6-14-36(15-29)62-28(3)55-44-38(24-49-55)42(52-63(58,59)53(4)5)19-40(51-44)31-11-8-13-35(17-31)61-26-33(57)21-46/h6-19,23-24,27-28,32-33,56-57H,20-22,25-26,45-46H2,1-5H3,(H,47,50)(H,51,52)
InChIKeyJZRXUUUANZNBQC-UHFFFAOYSA-N
XLogP4.92
TPSA243.05 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.04
LogP ≤ 54.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[[3-[1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-(dimethylsulfamoylamino)pyrazolo[5,4-b]pyridin-1-yl]ethoxy]phenyl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridine with MolForge

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Related Compounds

1-(Dimethylamino)-3-(4-(4-(6-morpholinopyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-ylamino)phenoxy)propan-2-ol
CID 10239038
(2R)-1-(dimethylamino)-3-[4-[[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol
CID 155560270
(2S)-3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-4-methoxyanilino)propane-1,2-diol
CID 57335270
N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-6-[3-(2-piperazin-1-ylethoxy)phenyl]imidazo[1,2-b]pyridazin-8-amine
CID 71525359
N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)-6-(3-(2-(piperidin-1-yl)ethoxy)phenyl)imidazo[1,2-b]pyridazin-8-amine
CID 71526620
N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)-6-(3-(2-morpholinoethoxy)phenyl)imidazo[1,2-b]pyridazin-8-amine
CID 71526698
6-(3-(2-(diethylamino)ethoxy)phenyl)-N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)imidazo[1,2-b]pyridazin-8-amine
CID 71526701
3-[4-[3-Fluoro-5-(2-pyridin-3-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694740
3-[4-[3-Fluoro-5-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694840
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(3-(2-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenoxy)propan-2-ol
CID 86729279
US11247990, Example 429
CID 138682915
US11247990, Example 431
CID 138715034

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[[3-[1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-(dimethylsulfamoylamino)pyrazolo[5,4-b]pyridin-1-yl]ethoxy]phenyl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridine?
The IUPAC name of 6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[[3-[1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-(dimethylsulfamoylamino)pyrazolo[5,4-b]pyridin-1-yl]ethoxy]phenyl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridine (CID 123269872) is 6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[[3-[1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-(dimethylsulfamoylamino)pyrazolo[5,4-b]pyridin-1-yl]ethoxy]phenyl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridine.
What is the SMILES notation for 6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[[3-[1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-(dimethylsulfamoylamino)pyrazolo[5,4-b]pyridin-1-yl]ethoxy]phenyl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridine?
The canonical SMILES for 6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[[3-[1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-(dimethylsulfamoylamino)pyrazolo[5,4-b]pyridin-1-yl]ethoxy]phenyl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridine is CC(C)n1ncc2c(NCc3cccc(OC(C)n4ncc5c(NS(=O)(=O)N(C)C)cc(-c6cccc(OCC(O)CN)c6)nc54)c3)cc(-c3cccc(OCC(O)CN)c3)nc21.
What is the InChIKey of 6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[[3-[1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-(dimethylsulfamoylamino)pyrazolo[5,4-b]pyridin-1-yl]ethoxy]phenyl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridine?
The InChIKey is JZRXUUUANZNBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N11O7S/c1-27(2)54-43-37(23-48-54)41(18-39(50-43)30-10-7-12-34(16-30)60-25-32(56)20-45)47-22-29-9-6-14-36(15-29)62-28(3)55-44-38(24-49-55)42(52-63(58,59)53(4)5)19-40(51-44)31-11-8-13-35(17-31)61-26-33(57)21-46/h6-19,23-24,27-28,32-33,56-57H,20-22,25-26,45-46H2,1-5H3,(H,47,50)(H,51,52).
What are the key properties of 6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[[3-[1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-(dimethylsulfamoylamino)pyrazolo[5,4-b]pyridin-1-yl]ethoxy]phenyl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridine?
6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[[3-[1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-(dimethylsulfamoylamino)pyrazolo[5,4-b]pyridin-1-yl]ethoxy]phenyl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridine has a molecular weight of 880.04 g/mol, XLogP of 4.92, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-[[3-[1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-(dimethylsulfamoylamino)pyrazolo[5,4-b]pyridin-1-yl]ethoxy]phenyl]methylamino]-1-propan-2-ylpyrazolo[5,4-b]pyridine is sourced from PubChem (CID 123269872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).