1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride

C16H27Cl2N7O — CID 119648151

IUPAC1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride
SMILESCCNCC1CCN(C(=O)CN(C)c2ncnc3nc[nH]c23)CC1.Cl.Cl
InChIInChI=1S/C16H25N7O.2ClH/c1-3-17-8-12-4-6-23(7-5-12)13(24)9-22(2)16-14-15(19-10-18-14)20-11-21-16;;/h10-12,17H,3-9H2,1-2H3,(H,18,19,20,21);2*1H
InChIKeyPMCMWPLRQLMGFK-UHFFFAOYSA-N
MW404.35 g/mol
LogP1.48
Rot. Bonds6

About 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride

1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride (PubChem CID 119648151) has the molecular formula C16H27Cl2N7O and a molecular weight of 404.35 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride
PubChem CID119648151
Molecular FormulaC16H27Cl2N7O
Molecular Weight404.35 g/mol
Exact Mass403.17
IUPAC Name1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride
SMILESCCNCC1CCN(C(=O)CN(C)c2ncnc3nc[nH]c23)CC1.Cl.Cl
InChIInChI=1S/C16H25N7O.2ClH/c1-3-17-8-12-4-6-23(7-5-12)13(24)9-22(2)16-14-15(19-10-18-14)20-11-21-16;;/h10-12,17H,3-9H2,1-2H3,(H,18,19,20,21);2*1H
InChIKeyPMCMWPLRQLMGFK-UHFFFAOYSA-N
XLogP1.48
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride?
The IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride (CID 119648151) is 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride?
The canonical SMILES for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride is CCNCC1CCN(C(=O)CN(C)c2ncnc3nc[nH]c23)CC1.Cl.Cl.
What is the InChIKey of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride?
The InChIKey is PMCMWPLRQLMGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O.2ClH/c1-3-17-8-12-4-6-23(7-5-12)13(24)9-22(2)16-14-15(19-10-18-14)20-11-21-16;;/h10-12,17H,3-9H2,1-2H3,(H,18,19,20,21);2*1H.
What are the key properties of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride?
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride has a molecular weight of 404.35 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride is sourced from PubChem (CID 119648151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).