(2S)-1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one

C22H28N6O — CID 95114504

IUPAC(2S)-1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCc1nnc2nc(N3CCN(C(=O)[C@@H](CC)c4ccccc4)CC3)cc(C)n12
InChIInChI=1S/C22H28N6O/c1-4-18(17-9-7-6-8-10-17)21(29)27-13-11-26(12-14-27)20-15-16(3)28-19(5-2)24-25-22(28)23-20/h6-10,15,18H,4-5,11-14H2,1-3H3/t18-/m0/s1
InChIKeyWWDKIRUYLCCNNT-SFHVURJKSA-N
MW392.51 g/mol
LogP2.84
Rot. Bonds5

About (2S)-1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one

(2S)-1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 95114504) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is (2S)-1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID95114504
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name(2S)-1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCc1nnc2nc(N3CCN(C(=O)[C@@H](CC)c4ccccc4)CC3)cc(C)n12
InChIInChI=1S/C22H28N6O/c1-4-18(17-9-7-6-8-10-17)21(29)27-13-11-26(12-14-27)20-15-16(3)28-19(5-2)24-25-22(28)23-20/h6-10,15,18H,4-5,11-14H2,1-3H3/t18-/m0/s1
InChIKeyWWDKIRUYLCCNNT-SFHVURJKSA-N
XLogP2.84
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 53202612
1-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 121031877
1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 122337670
1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 53202625
2-phenyl-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]butan-1-one
CID 121145863
2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650
1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 122343368
2-phenyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537149
1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42695575
6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridine-3-carboxamide
CID 71094905
(2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 99754097
1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-diphenylethanone
CID 122351609

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one (CID 95114504) is (2S)-1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one is CCc1nnc2nc(N3CCN(C(=O)[C@@H](CC)c4ccccc4)CC3)cc(C)n12.
What is the InChIKey of (2S)-1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is WWDKIRUYLCCNNT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N6O/c1-4-18(17-9-7-6-8-10-17)21(29)27-13-11-26(12-14-27)20-15-16(3)28-19(5-2)24-25-22(28)23-20/h6-10,15,18H,4-5,11-14H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one?
(2S)-1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 392.51 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 95114504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).