2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone

C23H29N5O — CID 97047590

IUPAC2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@H]1CCCCN1C(=O)Cc1c(C)nc2nc(-c3cccc(C)c3)nn2c1C
InChIInChI=1S/C23H29N5O/c1-5-19-11-6-7-12-27(19)21(29)14-20-16(3)24-23-25-22(26-28(23)17(20)4)18-10-8-9-15(2)13-18/h8-10,13,19H,5-7,11-12,14H2,1-4H3/t19-/m0/s1
InChIKeyDBJMBDFHNVZWPM-IBGZPJMESA-N
MW391.52 g/mol
LogP4.05
Rot. Bonds4

About 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone

2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone (PubChem CID 97047590) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
PubChem CID97047590
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@H]1CCCCN1C(=O)Cc1c(C)nc2nc(-c3cccc(C)c3)nn2c1C
InChIInChI=1S/C23H29N5O/c1-5-19-11-6-7-12-27(19)21(29)14-20-16(3)24-23-25-22(26-28(23)17(20)4)18-10-8-9-15(2)13-18/h8-10,13,19H,5-7,11-12,14H2,1-4H3/t19-/m0/s1
InChIKeyDBJMBDFHNVZWPM-IBGZPJMESA-N
XLogP4.05
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 50750359
2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone
CID 50750233
ethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate
CID 50750328
2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 97047576
1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 50750374
2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2-hydroxyethyl)acetamide
CID 50750298
2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 50750252
2-(3-aminophenyl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 62498346
2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-methylphenyl)acetamide
CID 50750096
2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 22421958
1-(2-ethylpiperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 61399838
N-ethyl-3-(2-ethylpiperidin-1-yl)-N-(3-methylphenyl)-3-oxopropanamide
CID 108952293

Frequently Asked Questions

What is the IUPAC name of 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone (CID 97047590) is 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone is CC[C@H]1CCCCN1C(=O)Cc1c(C)nc2nc(-c3cccc(C)c3)nn2c1C.
What is the InChIKey of 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The InChIKey is DBJMBDFHNVZWPM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N5O/c1-5-19-11-6-7-12-27(19)21(29)14-20-16(3)24-23-25-22(26-28(23)17(20)4)18-10-8-9-15(2)13-18/h8-10,13,19H,5-7,11-12,14H2,1-4H3/t19-/m0/s1.
What are the key properties of 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone has a molecular weight of 391.52 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 97047590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).