4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine

C27H34N4O2Si — CID 175599400

IUPAC4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine
SMILESCOCOc1cc(C#C[Si](C)(C)C)ccc1-c1nnc(NC2CCCN(C)C2)c2ccccc12
InChIInChI=1S/C27H34N4O2Si/c1-31-15-8-9-21(18-31)28-27-23-11-7-6-10-22(23)26(29-30-27)24-13-12-20(14-16-34(3,4)5)17-25(24)33-19-32-2/h6-7,10-13,17,21H,8-9,15,18-19H2,1-5H3,(H,28,30)
InChIKeyWGFBONUFZISLIV-UHFFFAOYSA-N
MW474.68 g/mol
LogP5.01
Rot. Bonds6

About 4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine

4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine (PubChem CID 175599400) has the molecular formula C27H34N4O2Si and a molecular weight of 474.68 g/mol. Its IUPAC name is 4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine.

Molecular Properties

Compound Name4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine
PubChem CID175599400
Molecular FormulaC27H34N4O2Si
Molecular Weight474.68 g/mol
Exact Mass474.25
IUPAC Name4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine
SMILESCOCOc1cc(C#C[Si](C)(C)C)ccc1-c1nnc(NC2CCCN(C)C2)c2ccccc12
InChIInChI=1S/C27H34N4O2Si/c1-31-15-8-9-21(18-31)28-27-23-11-7-6-10-22(23)26(29-30-27)24-13-12-20(14-16-34(3,4)5)17-25(24)33-19-32-2/h6-7,10-13,17,21H,8-9,15,18-19H2,1-5H3,(H,28,30)
InChIKeyWGFBONUFZISLIV-UHFFFAOYSA-N
XLogP5.01
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine
CID 175599366
3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile
CID 166151237
4-(4-cyclopropyl-2-methoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]phthalazin-1-amine
CID 166151208
5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine
CID 176742603
3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile
CID 175368263
5-chloro-2-[4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 170156820
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 171852070
4-[2-(ethoxymethoxy)-4-methoxyphenyl]-N-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydrophthalazin-1-amine
CID 175368166
[2-amino-3-chloro-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenyl] formate
CID 171852088
N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine
CID 170553920
2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol
CID 170027495

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine?
The IUPAC name of 4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine (CID 175599400) is 4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine.
What is the SMILES notation for 4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine?
The canonical SMILES for 4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine is COCOc1cc(C#C[Si](C)(C)C)ccc1-c1nnc(NC2CCCN(C)C2)c2ccccc12.
What is the InChIKey of 4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine?
The InChIKey is WGFBONUFZISLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2Si/c1-31-15-8-9-21(18-31)28-27-23-11-7-6-10-22(23)26(29-30-27)24-13-12-20(14-16-34(3,4)5)17-25(24)33-19-32-2/h6-7,10-13,17,21H,8-9,15,18-19H2,1-5H3,(H,28,30).
What are the key properties of 4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine?
4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine has a molecular weight of 474.68 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine is sourced from PubChem (CID 175599400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).