2-chloro-1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]propan-1-one

C24H29ClN6O — CID 46091514

IUPAC2-chloro-1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CCN(c2nc3nccc(-c4ccc(C5CCCCC5)cc4)n3n2)CC1
InChIInChI=1S/C24H29ClN6O/c1-17(25)22(32)29-13-15-30(16-14-29)24-27-23-26-12-11-21(31(23)28-24)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-12,17-18H,2-6,13-16H2,1H3
InChIKeySGJOTAQBUMOUFP-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.11
Rot. Bonds4

About 2-chloro-1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]propan-1-one

2-chloro-1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 46091514) has the molecular formula C24H29ClN6O and a molecular weight of 452.99 g/mol. Its IUPAC name is 2-chloro-1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]propan-1-one
PubChem CID46091514
Molecular FormulaC24H29ClN6O
Molecular Weight452.99 g/mol
Exact Mass452.21
IUPAC Name2-chloro-1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CCN(c2nc3nccc(-c4ccc(C5CCCCC5)cc4)n3n2)CC1
InChIInChI=1S/C24H29ClN6O/c1-17(25)22(32)29-13-15-30(16-14-29)24-27-23-26-12-11-21(31(23)28-24)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-12,17-18H,2-6,13-16H2,1H3
InChIKeySGJOTAQBUMOUFP-UHFFFAOYSA-N
XLogP4.11
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-Methylpiperazin-1-yl)propyl]-4-{3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}-1,2-dihydropyridin-2-one
CID 5329470
7-(Difluoromethyl)-5-(4-methylphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1094006
9-(4,6-Dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 56970209
1-[[2-Methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 118139756
(7-Difluoromethyl-5-p-tolyl-pyrazolo[1,5-a]pyrimidin-3-yl)-(4-ethyl-piperazin-1-yl)-methanone
CID 644567
(4-Benzylpiperazin-1-yl)(5,7-diphenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 3734527
1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-N-propylpiperidine-4-carboxamide
CID 3227332
2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 134137767
2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide
CID 134155761
phenyl-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 162643896
1-[4-[4-[[4-(1-Methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 164614919
1-[(3R)-3-[4-amino-3-(4-benzylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CID 168289287

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]propan-1-one (CID 46091514) is 2-chloro-1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]propan-1-one is CC(Cl)C(=O)N1CCN(c2nc3nccc(-c4ccc(C5CCCCC5)cc4)n3n2)CC1.
What is the InChIKey of 2-chloro-1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The InChIKey is SGJOTAQBUMOUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O/c1-17(25)22(32)29-13-15-30(16-14-29)24-27-23-26-12-11-21(31(23)28-24)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-12,17-18H,2-6,13-16H2,1H3.
What are the key properties of 2-chloro-1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
2-chloro-1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 452.99 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 46091514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).