1-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-3-fluoro-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C28H29FN6O2 — CID 73388694

IUPAC1-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-3-fluoro-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1c(Nc2cc3cc(-c4cnn(CC(C)(C)O)c4)ccc3cn2)ccc(-c2cnc(C)n2C)c1F
InChIInChI=1S/C28H29FN6O2/c1-17-30-14-24(34(17)4)22-8-9-23(27(37-5)26(22)29)33-25-11-20-10-18(6-7-19(20)12-31-25)21-13-32-35(15-21)16-28(2,3)36/h6-15,36H,16H2,1-5H3,(H,31,33)
InChIKeyWMUAOQMVCLAFLU-UHFFFAOYSA-N
MW500.58 g/mol
LogP5.47
Rot. Bonds7

About 1-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-3-fluoro-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-3-fluoro-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 73388694) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 1-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-3-fluoro-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-3-fluoro-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID73388694
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Name1-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-3-fluoro-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1c(Nc2cc3cc(-c4cnn(CC(C)(C)O)c4)ccc3cn2)ccc(-c2cnc(C)n2C)c1F
InChIInChI=1S/C28H29FN6O2/c1-17-30-14-24(34(17)4)22-8-9-23(27(37-5)26(22)29)33-25-11-20-10-18(6-7-19(20)12-31-25)21-13-32-35(15-21)16-28(2,3)36/h6-15,36H,16H2,1-5H3,(H,31,33)
InChIKeyWMUAOQMVCLAFLU-UHFFFAOYSA-N
XLogP5.47
TPSA90.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-3-fluoro-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 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) is 1-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-3-fluoro-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-3-fluoro-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-3-fluoro-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol is COc1c(Nc2cc3cc(-c4cnn(CC(C)(C)O)c4)ccc3cn2)ccc(-c2cnc(C)n2C)c1F.
What is the InChIKey of 1-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-3-fluoro-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is WMUAOQMVCLAFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-17-30-14-24(34(17)4)22-8-9-23(27(37-5)26(22)29)33-25-11-20-10-18(6-7-19(20)12-31-25)21-13-32-35(15-21)16-28(2,3)36/h6-15,36H,16H2,1-5H3,(H,31,33).
What are the key properties of 1-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-3-fluoro-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-3-fluoro-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 500.58 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-3-fluoro-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 73388694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).