N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-1-[(3R)-oxolan-3-yl]oxyisoquinolin-6-amine

C26H24N6O3 — CID 134499078

IUPACN-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-1-[(3R)-oxolan-3-yl]oxyisoquinolin-6-amine
SMILESCOc1ccc(Cn2nc(Nc3ccc4c(O[C@@H]5CCOC5)nccc4c3)c3nccnc32)cc1
InChIInChI=1S/C26H24N6O3/c1-33-20-5-2-17(3-6-20)15-32-25-23(27-11-12-28-25)24(31-32)30-19-4-7-22-18(14-19)8-10-29-26(22)35-21-9-13-34-16-21/h2-8,10-12,14,21H,9,13,15-16H2,1H3,(H,30,31)/t21-/m1/s1
InChIKeyZXPCERVEVSEBKB-OAQYLSRUSA-N
MW468.52 g/mol
LogP4.34
Rot. Bonds7

About N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-1-[(3R)-oxolan-3-yl]oxyisoquinolin-6-amine

N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-1-[(3R)-oxolan-3-yl]oxyisoquinolin-6-amine (PubChem CID 134499078) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-1-[(3R)-oxolan-3-yl]oxyisoquinolin-6-amine.

Molecular Properties

Compound NameN-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-1-[(3R)-oxolan-3-yl]oxyisoquinolin-6-amine
PubChem CID134499078
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC NameN-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-1-[(3R)-oxolan-3-yl]oxyisoquinolin-6-amine
SMILESCOc1ccc(Cn2nc(Nc3ccc4c(O[C@@H]5CCOC5)nccc4c3)c3nccnc32)cc1
InChIInChI=1S/C26H24N6O3/c1-33-20-5-2-17(3-6-20)15-32-25-23(27-11-12-28-25)24(31-32)30-19-4-7-22-18(14-19)8-10-29-26(22)35-21-9-13-34-16-21/h2-8,10-12,14,21H,9,13,15-16H2,1H3,(H,30,31)/t21-/m1/s1
InChIKeyZXPCERVEVSEBKB-OAQYLSRUSA-N
XLogP4.34
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(3R)-oxolan-3-yl]oxy-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine
CID 162030162
3-(1,1-difluoro-2,2-dimethylpropyl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1,2-benzoxazol-6-amine
CID 134190150
N-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine
CID 106542706
4-(4-amino-2-fluorophenoxy)-N-[1-(2-fluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine
CID 86615604
4-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine
CID 176748480
4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 158274327
4-N-[2-fluoro-2-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-morpholin-4-ylethyl]benzene-1,4-diamine
CID 68514137
N-[[4-(oxolan-3-yloxy)-2-pyridinyl]methyl]ethanamine
CID 63558303
[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]carbamic acid
CID 146586192
N-methyl-4-[(3R)-oxolan-3-yl]oxypyridin-2-amine
CID 178043736
4-N-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine
CID 146641629
4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 141304808

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-1-[(3R)-oxolan-3-yl]oxyisoquinolin-6-amine?
The IUPAC name of N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-1-[(3R)-oxolan-3-yl]oxyisoquinolin-6-amine (CID 134499078) is N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-1-[(3R)-oxolan-3-yl]oxyisoquinolin-6-amine.
What is the SMILES notation for N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-1-[(3R)-oxolan-3-yl]oxyisoquinolin-6-amine?
The canonical SMILES for N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-1-[(3R)-oxolan-3-yl]oxyisoquinolin-6-amine is COc1ccc(Cn2nc(Nc3ccc4c(O[C@@H]5CCOC5)nccc4c3)c3nccnc32)cc1.
What is the InChIKey of N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-1-[(3R)-oxolan-3-yl]oxyisoquinolin-6-amine?
The InChIKey is ZXPCERVEVSEBKB-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-33-20-5-2-17(3-6-20)15-32-25-23(27-11-12-28-25)24(31-32)30-19-4-7-22-18(14-19)8-10-29-26(22)35-21-9-13-34-16-21/h2-8,10-12,14,21H,9,13,15-16H2,1H3,(H,30,31)/t21-/m1/s1.
What are the key properties of N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-1-[(3R)-oxolan-3-yl]oxyisoquinolin-6-amine?
N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-1-[(3R)-oxolan-3-yl]oxyisoquinolin-6-amine has a molecular weight of 468.52 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-1-[(3R)-oxolan-3-yl]oxyisoquinolin-6-amine is sourced from PubChem (CID 134499078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).