2-(benzylamino)-6-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C23H30N6O2 — CID 43889278

IUPAC2-(benzylamino)-6-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC1CCCCN1C(=O)CCc1c(C)nc2nc(NCc3ccccc3)[nH]n2c1=O
InChIInChI=1S/C23H30N6O2/c1-3-18-11-7-8-14-28(18)20(30)13-12-19-16(2)25-23-26-22(27-29(23)21(19)31)24-15-17-9-5-4-6-10-17/h4-6,9-10,18H,3,7-8,11-15H2,1-2H3,(H2,24,25,26,27)
InChIKeyJQVDKXQNQOMKDQ-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.06
Rot. Bonds7

About 2-(benzylamino)-6-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-(benzylamino)-6-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 43889278) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-(benzylamino)-6-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(benzylamino)-6-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID43889278
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name2-(benzylamino)-6-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC1CCCCN1C(=O)CCc1c(C)nc2nc(NCc3ccccc3)[nH]n2c1=O
InChIInChI=1S/C23H30N6O2/c1-3-18-11-7-8-14-28(18)20(30)13-12-19-16(2)25-23-26-22(27-29(23)21(19)31)24-15-17-9-5-4-6-10-17/h4-6,9-10,18H,3,7-8,11-15H2,1-2H3,(H2,24,25,26,27)
InChIKeyJQVDKXQNQOMKDQ-UHFFFAOYSA-N
XLogP3.06
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 43889277
6-benzyl-5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23610774
1-(2-ethylpiperidin-1-yl)-3-[(4-methylphenyl)methylamino]propan-1-one
CID 109019962
benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate
CID 138554546
4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid
CID 82071367
1-(2-ethylpiperidin-1-yl)-3-(3-phenylpropylamino)propan-1-one
CID 109030915
3-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-1H-quinolin-2-one
CID 110355917
1-[(2R)-2-ethylpiperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one
CID 52894444
6-[2-(2-ethylpyrrolidin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138997716
[5-(benzylamino)-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
CID 109188025
[6-(benzylamino)pyridazin-3-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109117736
1-(2-benzylpyrrolidin-1-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 46577325

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-6-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(benzylamino)-6-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 43889278) is 2-(benzylamino)-6-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(benzylamino)-6-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(benzylamino)-6-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCC1CCCCN1C(=O)CCc1c(C)nc2nc(NCc3ccccc3)[nH]n2c1=O.
What is the InChIKey of 2-(benzylamino)-6-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JQVDKXQNQOMKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-3-18-11-7-8-14-28(18)20(30)13-12-19-16(2)25-23-26-22(27-29(23)21(19)31)24-15-17-9-5-4-6-10-17/h4-6,9-10,18H,3,7-8,11-15H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-(benzylamino)-6-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(benzylamino)-6-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 422.53 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-6-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 43889278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).