N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]isoquinolin-3-amine

C28H30N6O — CID 134266284

IUPACN-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]isoquinolin-3-amine
SMILESCOc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnn(CC(C)C)c3)ccc2cn1
InChIInChI=1S/C28H30N6O/c1-18(2)16-34-17-24(14-31-34)20-6-7-22-13-30-28(12-23(22)10-20)32-25-9-8-21(11-27(25)35-5)26-15-29-19(3)33(26)4/h6-15,17-18H,16H2,1-5H3,(H,30,32)
InChIKeyPTOZXACMIQDWIB-UHFFFAOYSA-N
MW466.59 g/mol
LogP6.22
Rot. Bonds7

About N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]isoquinolin-3-amine

N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]isoquinolin-3-amine (PubChem CID 134266284) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]isoquinolin-3-amine.

Molecular Properties

Compound NameN-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]isoquinolin-3-amine
PubChem CID134266284
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC NameN-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]isoquinolin-3-amine
SMILESCOc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnn(CC(C)C)c3)ccc2cn1
InChIInChI=1S/C28H30N6O/c1-18(2)16-34-17-24(14-31-34)20-6-7-22-13-30-28(12-23(22)10-20)32-25-9-8-21(11-27(25)35-5)26-15-29-19(3)33(26)4/h6-15,17-18H,16H2,1-5H3,(H,30,32)
InChIKeyPTOZXACMIQDWIB-UHFFFAOYSA-N
XLogP6.22
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine
CID 73388688
N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]isoquinolin-3-amine
CID 73388432
1-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-3-fluoro-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 73388694
N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-7-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-2-amine
CID 73389263
4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde
CID 122603535
[4-[[6-[1-(2-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
CID 73389598
1-[4-[3-[2-methoxy-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 118283449
2-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-8-N-(2,2-dimethylpropyl)-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 73387151
(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(methoxymethylsulfanylmethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone
CID 134476924
6-(2,3-dimethylimidazol-4-yl)-N-[(E)-prop-1-enyl]isoquinolin-3-amine
CID 166954727
N-[2-chloro-4-(2,3-dimethylimidazol-4-yl)phenyl]-1-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-6-amine
CID 66546350
propan-2-yl 6-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66546349

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]isoquinolin-3-amine?
The IUPAC name of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]isoquinolin-3-amine (CID 134266284) is N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]isoquinolin-3-amine.
What is the SMILES notation for N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]isoquinolin-3-amine?
The canonical SMILES for N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]isoquinolin-3-amine is COc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnn(CC(C)C)c3)ccc2cn1.
What is the InChIKey of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]isoquinolin-3-amine?
The InChIKey is PTOZXACMIQDWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O/c1-18(2)16-34-17-24(14-31-34)20-6-7-22-13-30-28(12-23(22)10-20)32-25-9-8-21(11-27(25)35-5)26-15-29-19(3)33(26)4/h6-15,17-18H,16H2,1-5H3,(H,30,32).
What are the key properties of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]isoquinolin-3-amine?
N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]isoquinolin-3-amine has a molecular weight of 466.59 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]isoquinolin-3-amine is sourced from PubChem (CID 134266284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).