3-[1-[[4-[[4-[(1-aminoisoquinolin-6-yl)methylamino]pyrazolo[4,3-c]pyridin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-6-[[[2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-7-yl]amino]methyl]isoquinolin-1-amine

C54H46N16 — CID 123326708

IUPAC3-[1-[[4-[[4-[(1-aminoisoquinolin-6-yl)methylamino]pyrazolo[4,3-c]pyridin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-6-[[[2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-7-yl]amino]methyl]isoquinolin-1-amine
SMILESNc1nccc2cc(CNc3nccc4nn(Cc5ccc(Cn6cc(-c7cc8cc(CNc9nccc%10cn(Cc%11ccc(Cn%12cccn%12)cc%11)nc9%10)ccc8c(N)n7)cn6)cc5)cc34)ccc12
InChIInChI=1S/C54H46N16/c55-51-45-12-10-39(22-41(45)14-18-57-51)25-60-53-47-34-70(65-48(47)16-20-58-53)31-38-8-4-36(5-9-38)29-68-33-44(27-63-68)49-24-43-23-40(11-13-46(43)52(56)64-49)26-61-54-50-42(15-19-59-54)32-69(66-50)30-37-6-2-35(3-7-37)28-67-21-1-17-62-67/h1-24,27,32-34H,25-26,28-31H2,(H2,55,57)(H2,56,64)(H,58,60)(H,59,61)
InChIKeyLQXPKKMECUZSNU-UHFFFAOYSA-N
MW919.07 g/mol
LogP8.91
Rot. Bonds15

About 3-[1-[[4-[[4-[(1-aminoisoquinolin-6-yl)methylamino]pyrazolo[4,3-c]pyridin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-6-[[[2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-7-yl]amino]methyl]isoquinolin-1-amine

3-[1-[[4-[[4-[(1-aminoisoquinolin-6-yl)methylamino]pyrazolo[4,3-c]pyridin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-6-[[[2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-7-yl]amino]methyl]isoquinolin-1-amine (PubChem CID 123326708) has the molecular formula C54H46N16 and a molecular weight of 919.07 g/mol. Its IUPAC name is 3-[1-[[4-[[4-[(1-aminoisoquinolin-6-yl)methylamino]pyrazolo[4,3-c]pyridin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-6-[[[2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-7-yl]amino]methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name3-[1-[[4-[[4-[(1-aminoisoquinolin-6-yl)methylamino]pyrazolo[4,3-c]pyridin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-6-[[[2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-7-yl]amino]methyl]isoquinolin-1-amine
PubChem CID123326708
Molecular FormulaC54H46N16
Molecular Weight919.07 g/mol
Exact Mass918.41
IUPAC Name3-[1-[[4-[[4-[(1-aminoisoquinolin-6-yl)methylamino]pyrazolo[4,3-c]pyridin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-6-[[[2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-7-yl]amino]methyl]isoquinolin-1-amine
SMILESNc1nccc2cc(CNc3nccc4nn(Cc5ccc(Cn6cc(-c7cc8cc(CNc9nccc%10cn(Cc%11ccc(Cn%12cccn%12)cc%11)nc9%10)ccc8c(N)n7)cn6)cc5)cc34)ccc12
InChIInChI=1S/C54H46N16/c55-51-45-12-10-39(22-41(45)14-18-57-51)25-60-53-47-34-70(65-48(47)16-20-58-53)31-38-8-4-36(5-9-38)29-68-33-44(27-63-68)49-24-43-23-40(11-13-46(43)52(56)64-49)26-61-54-50-42(15-19-59-54)32-69(66-50)30-37-6-2-35(3-7-37)28-67-21-1-17-62-67/h1-24,27,32-34H,25-26,28-31H2,(H2,55,57)(H2,56,64)(H,58,60)(H,59,61)
InChIKeyLQXPKKMECUZSNU-UHFFFAOYSA-N
XLogP8.91
TPSA198.94 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.07
LogP ≤ 58.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 3-[1-[[4-[[4-[(1-aminoisoquinolin-6-yl)methylamino]pyrazolo[4,3-c]pyridin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-6-[[[2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-7-yl]amino]methyl]isoquinolin-1-amine with MolForge

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Related Compounds

9-phenyl-8-(4-((4-(4-(pyridin-2-yl)-1H-imidazol-1-yl)piperidin-1-yl)methyl)phenyl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-amine
CID 15979150
8-[6-[6-(6-Methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,8-diazaspiro[4.5]decane
CID 72714387
8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 89708770
8-[6-[6-(6-Methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane
CID 89914516
2-[6-[6-(6-Methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane
CID 89914578
Phenethyl-(2-phenyl-2H-pyrazolo[3,4-c]quinolin-4-yl)-amine
CID 10522801
Benzyl-(2-phenyl-2H-pyrazolo[3,4-c]quinolin-4-yl)-amine
CID 10617844
7-[[1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 164611334
7-[[1-(isoquinolin-6-ylmethyl)pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 164621182
US11014929, Example 112
CID 134326800
US11014929, Example 110
CID 134326809
US11014929, Example 107
CID 134327020

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[[4-[(1-aminoisoquinolin-6-yl)methylamino]pyrazolo[4,3-c]pyridin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-6-[[[2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-7-yl]amino]methyl]isoquinolin-1-amine?
The IUPAC name of 3-[1-[[4-[[4-[(1-aminoisoquinolin-6-yl)methylamino]pyrazolo[4,3-c]pyridin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-6-[[[2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-7-yl]amino]methyl]isoquinolin-1-amine (CID 123326708) is 3-[1-[[4-[[4-[(1-aminoisoquinolin-6-yl)methylamino]pyrazolo[4,3-c]pyridin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-6-[[[2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-7-yl]amino]methyl]isoquinolin-1-amine.
What is the SMILES notation for 3-[1-[[4-[[4-[(1-aminoisoquinolin-6-yl)methylamino]pyrazolo[4,3-c]pyridin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-6-[[[2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-7-yl]amino]methyl]isoquinolin-1-amine?
The canonical SMILES for 3-[1-[[4-[[4-[(1-aminoisoquinolin-6-yl)methylamino]pyrazolo[4,3-c]pyridin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-6-[[[2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-7-yl]amino]methyl]isoquinolin-1-amine is Nc1nccc2cc(CNc3nccc4nn(Cc5ccc(Cn6cc(-c7cc8cc(CNc9nccc%10cn(Cc%11ccc(Cn%12cccn%12)cc%11)nc9%10)ccc8c(N)n7)cn6)cc5)cc34)ccc12.
What is the InChIKey of 3-[1-[[4-[[4-[(1-aminoisoquinolin-6-yl)methylamino]pyrazolo[4,3-c]pyridin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-6-[[[2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-7-yl]amino]methyl]isoquinolin-1-amine?
The InChIKey is LQXPKKMECUZSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N16/c55-51-45-12-10-39(22-41(45)14-18-57-51)25-60-53-47-34-70(65-48(47)16-20-58-53)31-38-8-4-36(5-9-38)29-68-33-44(27-63-68)49-24-43-23-40(11-13-46(43)52(56)64-49)26-61-54-50-42(15-19-59-54)32-69(66-50)30-37-6-2-35(3-7-37)28-67-21-1-17-62-67/h1-24,27,32-34H,25-26,28-31H2,(H2,55,57)(H2,56,64)(H,58,60)(H,59,61).
What are the key properties of 3-[1-[[4-[[4-[(1-aminoisoquinolin-6-yl)methylamino]pyrazolo[4,3-c]pyridin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-6-[[[2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-7-yl]amino]methyl]isoquinolin-1-amine?
3-[1-[[4-[[4-[(1-aminoisoquinolin-6-yl)methylamino]pyrazolo[4,3-c]pyridin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-6-[[[2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-7-yl]amino]methyl]isoquinolin-1-amine has a molecular weight of 919.07 g/mol, XLogP of 8.91, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[[4-[(1-aminoisoquinolin-6-yl)methylamino]pyrazolo[4,3-c]pyridin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-6-[[[2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-7-yl]amino]methyl]isoquinolin-1-amine is sourced from PubChem (CID 123326708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).