1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone

C17H18N6O — CID 75466648

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone
SMILESCN(CC(=O)N1CCc2ccccc2C1)c1ncnc2nc[nH]c12
InChIInChI=1S/C17H18N6O/c1-22(17-15-16(19-10-18-15)20-11-21-17)9-14(24)23-7-6-12-4-2-3-5-13(12)8-23/h2-5,10-11H,6-9H2,1H3,(H,18,19,20,21)
InChIKeyHZFGZUUSWPEBEQ-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.37
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone (PubChem CID 75466648) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone
PubChem CID75466648
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone
SMILESCN(CC(=O)N1CCc2ccccc2C1)c1ncnc2nc[nH]c12
InChIInChI=1S/C17H18N6O/c1-22(17-15-16(19-10-18-15)20-11-21-17)9-14(24)23-7-6-12-4-2-3-5-13(12)8-23/h2-5,10-11H,6-9H2,1H3,(H,18,19,20,21)
InChIKeyHZFGZUUSWPEBEQ-UHFFFAOYSA-N
XLogP1.37
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
CID 166187814
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
CID 119413297
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride
CID 120749357
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
CID 97314495
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride
CID 119648151
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
1-[(3R)-3-methyl-3-propylpiperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
CID 97318615
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 51123516
9-[2-[methyl(7H-purin-6-yl)amino]acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 136534664
2-[methyl(7H-purin-6-yl)amino]-1-[(3R)-3-propoxypiperidin-1-yl]ethanone
CID 94823093
2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 78791109
2-[3-aminopropyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81493173

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone (CID 75466648) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone is CN(CC(=O)N1CCc2ccccc2C1)c1ncnc2nc[nH]c12.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone?
The InChIKey is HZFGZUUSWPEBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-22(17-15-16(19-10-18-15)20-11-21-17)9-14(24)23-7-6-12-4-2-3-5-13(12)8-23/h2-5,10-11H,6-9H2,1H3,(H,18,19,20,21).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone has a molecular weight of 322.37 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone is sourced from PubChem (CID 75466648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).