3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one

C20H25N7O — CID 9032613

IUPAC3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H25N7O/c1-14-17(15(2)27-20(22-14)23-19(21)24-27)8-9-18(28)26-12-10-25(11-13-26)16-6-4-3-5-7-16/h3-7H,8-13H2,1-2H3,(H2,21,24)
InChIKeyVIIRFMNOMUTHLX-UHFFFAOYSA-N
MW379.47 g/mol
LogP1.60
Rot. Bonds4

About 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one

3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 9032613) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID9032613
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H25N7O/c1-14-17(15(2)27-20(22-14)23-19(21)24-27)8-9-18(28)26-12-10-25(11-13-26)16-6-4-3-5-7-16/h3-7H,8-13H2,1-2H3,(H2,21,24)
InChIKeyVIIRFMNOMUTHLX-UHFFFAOYSA-N
XLogP1.60
TPSA92.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 20863627
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55848451
4-[[4-[3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile
CID 22109268
3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 20863221
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one
CID 9255518
2-[3,5-dimethyl-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 135885880
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone
CID 18108146
1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 17482204
3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 6622461
3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(1-phenylbutyl)propanamide
CID 17476138
(2,6-dichlorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8914230
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 25335866

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 9032613) is 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one is Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is VIIRFMNOMUTHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O/c1-14-17(15(2)27-20(22-14)23-19(21)24-27)8-9-18(28)26-12-10-25(11-13-26)16-6-4-3-5-7-16/h3-7H,8-13H2,1-2H3,(H2,21,24).
What are the key properties of 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 379.47 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 9032613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).