2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(7H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one

C18H27N9O — CID 95206260

IUPAC2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(7H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@@H]2CCCN(c3ncnc4nc[nH]c34)C2)nn(CCN(C)C)c1=O
InChIInChI=1S/C18H27N9O/c1-4-26-16(23-27(18(26)28)9-8-24(2)3)13-6-5-7-25(10-13)17-14-15(20-11-19-14)21-12-22-17/h11-13H,4-10H2,1-3H3,(H,19,20,21,22)/t13-/m1/s1
InChIKeyRCMNRWSGQWBJFF-CYBMUJFWSA-N
MW385.48 g/mol
LogP0.68
Rot. Bonds6

About 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(7H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one

2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(7H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 95206260) has the molecular formula C18H27N9O and a molecular weight of 385.48 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(7H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(7H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID95206260
Molecular FormulaC18H27N9O
Molecular Weight385.48 g/mol
Exact Mass385.23
IUPAC Name2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(7H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@@H]2CCCN(c3ncnc4nc[nH]c34)C2)nn(CCN(C)C)c1=O
InChIInChI=1S/C18H27N9O/c1-4-26-16(23-27(18(26)28)9-8-24(2)3)13-6-5-7-25(10-13)17-14-15(20-11-19-14)21-12-22-17/h11-13H,4-10H2,1-3H3,(H,19,20,21,22)/t13-/m1/s1
InChIKeyRCMNRWSGQWBJFF-CYBMUJFWSA-N
XLogP0.68
TPSA100.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(7H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 56714007
2-[2-(dimethylamino)ethyl]-5-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-4-ethyl-1,2,4-triazol-3-one
CID 56719550
(3S)-3-[1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-sulfonamide
CID 95199325
N-methyl-N-[[1-(7H-purin-6-yl)pyrrolidin-3-yl]methyl]ethanamine
CID 146128239
N-methyl-1-(7H-purin-6-yl)piperidin-3-amine
CID 62545839
6-[(3S)-3-ethylsulfanylazepan-1-yl]-7H-purine
CID 95622987
1-[1-(7H-purin-6-yl)pyrrolidin-3-yl]ethanamine
CID 103976832
5-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one;dihydrochloride
CID 154892214
6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-7H-purine
CID 167781309
6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-7H-purine
CID 94022802
[1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine
CID 62061504
(2R)-2-ethyl-4-(7H-purin-6-yl)morpholine
CID 94145887

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(7H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(7H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one (CID 95206260) is 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(7H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(7H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(7H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one is CCn1c([C@@H]2CCCN(c3ncnc4nc[nH]c34)C2)nn(CCN(C)C)c1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(7H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is RCMNRWSGQWBJFF-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27N9O/c1-4-26-16(23-27(18(26)28)9-8-24(2)3)13-6-5-7-25(10-13)17-14-15(20-11-19-14)21-12-22-17/h11-13H,4-10H2,1-3H3,(H,19,20,21,22)/t13-/m1/s1.
What are the key properties of 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(7H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one?
2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(7H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 385.48 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3R)-1-(7H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95206260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).