3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide

C27H34N6O2 — CID 165154507

IUPAC3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide
SMILESCc1cc(-c2cnc(N)c(OCc3ccncc3)n2)cc2c1CCN(CCC(=O)NC(C)(C)C)C2
InChIInChI=1S/C27H34N6O2/c1-18-13-20(23-15-30-25(28)26(31-23)35-17-19-5-9-29-10-6-19)14-21-16-33(11-7-22(18)21)12-8-24(34)32-27(2,3)4/h5-6,9-10,13-15H,7-8,11-12,16-17H2,1-4H3,(H2,28,30)(H,32,34)
InChIKeyUQMWEUXWYVGNQZ-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.67
Rot. Bonds7

About 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide

3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide (PubChem CID 165154507) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide.

Molecular Properties

Compound Name3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide
PubChem CID165154507
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide
SMILESCc1cc(-c2cnc(N)c(OCc3ccncc3)n2)cc2c1CCN(CCC(=O)NC(C)(C)C)C2
InChIInChI=1S/C27H34N6O2/c1-18-13-20(23-15-30-25(28)26(31-23)35-17-19-5-9-29-10-6-19)14-21-16-33(11-7-22(18)21)12-8-24(34)32-27(2,3)4/h5-6,9-10,13-15H,7-8,11-12,16-17H2,1-4H3,(H2,28,30)(H,32,34)
InChIKeyUQMWEUXWYVGNQZ-UHFFFAOYSA-N
XLogP3.67
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide?
The IUPAC name of 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide (CID 165154507) is 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide.
What is the SMILES notation for 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide?
The canonical SMILES for 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide is Cc1cc(-c2cnc(N)c(OCc3ccncc3)n2)cc2c1CCN(CCC(=O)NC(C)(C)C)C2.
What is the InChIKey of 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide?
The InChIKey is UQMWEUXWYVGNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-18-13-20(23-15-30-25(28)26(31-23)35-17-19-5-9-29-10-6-19)14-21-16-33(11-7-22(18)21)12-8-24(34)32-27(2,3)4/h5-6,9-10,13-15H,7-8,11-12,16-17H2,1-4H3,(H2,28,30)(H,32,34).
What are the key properties of 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide?
3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide has a molecular weight of 474.61 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-tert-butylpropanamide is sourced from PubChem (CID 165154507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).