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

C20H22N6O — CID 166195974

IUPAC1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
SMILESCc1cccc(C2=CCN(C(=O)CN(C)c3ncnc4nc[nH]c34)CC2)c1
InChIInChI=1S/C20H22N6O/c1-14-4-3-5-16(10-14)15-6-8-26(9-7-15)17(27)11-25(2)20-18-19(22-12-21-18)23-13-24-20/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,21,22,23,24)
InChIKeyZENVBQCWPDSGNU-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.41
Rot. Bonds4

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

1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone (PubChem CID 166195974) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone.

Molecular Properties

Compound Name1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
PubChem CID166195974
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
SMILESCc1cccc(C2=CCN(C(=O)CN(C)c3ncnc4nc[nH]c34)CC2)c1
InChIInChI=1S/C20H22N6O/c1-14-4-3-5-16(10-14)15-6-8-26(9-7-15)17(27)11-25(2)20-18-19(22-12-21-18)23-13-24-20/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,21,22,23,24)
InChIKeyZENVBQCWPDSGNU-UHFFFAOYSA-N
XLogP2.41
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
The IUPAC name of 1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone (CID 166195974) is 1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone.
What is the SMILES notation for 1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
The canonical SMILES for 1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone is Cc1cccc(C2=CCN(C(=O)CN(C)c3ncnc4nc[nH]c34)CC2)c1.
What is the InChIKey of 1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
The InChIKey is ZENVBQCWPDSGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-14-4-3-5-16(10-14)15-6-8-26(9-7-15)17(27)11-25(2)20-18-19(22-12-21-18)23-13-24-20/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,21,22,23,24).
What are the key properties of 1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone has a molecular weight of 362.44 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone is sourced from PubChem (CID 166195974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).