(2S)-2-phenoxy-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one

C21H26N6O2 — CID 95114511

IUPAC(2S)-2-phenoxy-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)c1cc(N2CCN(C(=O)[C@H](C)Oc3ccccc3)CC2)nc2nncn12
InChIInChI=1S/C21H26N6O2/c1-15(2)18-13-19(23-21-24-22-14-27(18)21)25-9-11-26(12-10-25)20(28)16(3)29-17-7-5-4-6-8-17/h4-8,13-16H,9-12H2,1-3H3/t16-/m0/s1
InChIKeyXVLHHMAWGOHMMA-INIZCTEOSA-N
MW394.48 g/mol
LogP2.36
Rot. Bonds5

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

(2S)-2-phenoxy-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one (PubChem CID 95114511) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2S)-2-phenoxy-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-phenoxy-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
PubChem CID95114511
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name(2S)-2-phenoxy-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)c1cc(N2CCN(C(=O)[C@H](C)Oc3ccccc3)CC2)nc2nncn12
InChIInChI=1S/C21H26N6O2/c1-15(2)18-13-19(23-21-24-22-14-27(18)21)25-9-11-26(12-10-25)20(28)16(3)29-17-7-5-4-6-8-17/h4-8,13-16H,9-12H2,1-3H3/t16-/m0/s1
InChIKeyXVLHHMAWGOHMMA-INIZCTEOSA-N
XLogP2.36
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-2-phenoxy-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

2-(2-methoxyphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
CID 53202690
2-(2-methylphenyl)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202722
2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202727
2-phenoxy-1-(4-pyridazin-3-ylpiperazin-1-yl)propan-1-one
CID 121060337
(2R)-2-phenoxy-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 7292366
(3-methylthiophen-2-yl)-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 53202706
2-phenoxy-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 71799914
1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 16822756
1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 91631639
(2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 93477996
(2S)-2-phenoxy-1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]propan-1-one
CID 100753018
1-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 122279328

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenoxy-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-phenoxy-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one (CID 95114511) is (2S)-2-phenoxy-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-phenoxy-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-phenoxy-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one is CC(C)c1cc(N2CCN(C(=O)[C@H](C)Oc3ccccc3)CC2)nc2nncn12.
What is the InChIKey of (2S)-2-phenoxy-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
The InChIKey is XVLHHMAWGOHMMA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-15(2)18-13-19(23-21-24-22-14-27(18)21)25-9-11-26(12-10-25)20(28)16(3)29-17-7-5-4-6-8-17/h4-8,13-16H,9-12H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-2-phenoxy-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
(2S)-2-phenoxy-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one has a molecular weight of 394.48 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenoxy-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 95114511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).