1-[4-[3-[2-methoxy-4-(2-methyl-1,2,4-triazol-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C26H27N7O2 — CID 73389512

IUPAC1-[4-[3-[2-methoxy-4-(2-methyl-1,2,4-triazol-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cc(-c2ncnn2C)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1
InChIInChI=1S/C26H27N7O2/c1-26(2,34)15-33-14-21(13-29-33)17-5-6-19-12-27-24(11-20(19)9-17)31-22-8-7-18(10-23(22)35-4)25-28-16-30-32(25)3/h5-14,16,34H,15H2,1-4H3,(H,27,31)
InChIKeyJLCKSWDGILPYFJ-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.42
Rot. Bonds7

About 1-[4-[3-[2-methoxy-4-(2-methyl-1,2,4-triazol-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[3-[2-methoxy-4-(2-methyl-1,2,4-triazol-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 73389512) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 1-[4-[3-[2-methoxy-4-(2-methyl-1,2,4-triazol-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[3-[2-methoxy-4-(2-methyl-1,2,4-triazol-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID73389512
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name1-[4-[3-[2-methoxy-4-(2-methyl-1,2,4-triazol-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cc(-c2ncnn2C)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1
InChIInChI=1S/C26H27N7O2/c1-26(2,34)15-33-14-21(13-29-33)17-5-6-19-12-27-24(11-20(19)9-17)31-22-8-7-18(10-23(22)35-4)25-28-16-30-32(25)3/h5-14,16,34H,15H2,1-4H3,(H,27,31)
InChIKeyJLCKSWDGILPYFJ-UHFFFAOYSA-N
XLogP4.42
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[3-[2-methoxy-4-(2-methyl-1,2,4-triazol-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-methoxy-4-(2-methyl-1,2,4-triazol-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[3-[2-methoxy-4-(2-methyl-1,2,4-triazol-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 73389512) is 1-[4-[3-[2-methoxy-4-(2-methyl-1,2,4-triazol-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[3-[2-methoxy-4-(2-methyl-1,2,4-triazol-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[3-[2-methoxy-4-(2-methyl-1,2,4-triazol-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol is COc1cc(-c2ncnn2C)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1.
What is the InChIKey of 1-[4-[3-[2-methoxy-4-(2-methyl-1,2,4-triazol-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is JLCKSWDGILPYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-26(2,34)15-33-14-21(13-29-33)17-5-6-19-12-27-24(11-20(19)9-17)31-22-8-7-18(10-23(22)35-4)25-28-16-30-32(25)3/h5-14,16,34H,15H2,1-4H3,(H,27,31).
What are the key properties of 1-[4-[3-[2-methoxy-4-(2-methyl-1,2,4-triazol-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[3-[2-methoxy-4-(2-methyl-1,2,4-triazol-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 469.55 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-methoxy-4-(2-methyl-1,2,4-triazol-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 73389512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).