[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride

C16H25Cl2N7O — CID 119872438

IUPAC[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
SMILESCc1cc(N2CCN(C(=O)C3CCCNC3)CC2)n2ncnc2n1.Cl.Cl
InChIInChI=1S/C16H23N7O.2ClH/c1-12-9-14(23-16(20-12)18-11-19-23)21-5-7-22(8-6-21)15(24)13-3-2-4-17-10-13;;/h9,11,13,17H,2-8,10H2,1H3;2*1H
InChIKeyPCVDBSRVYMOHNL-UHFFFAOYSA-N
MW402.33 g/mol
LogP0.92
Rot. Bonds2

About [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride

[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride (PubChem CID 119872438) has the molecular formula C16H25Cl2N7O and a molecular weight of 402.33 g/mol. Its IUPAC name is [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride.

Molecular Properties

Compound Name[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
PubChem CID119872438
Molecular FormulaC16H25Cl2N7O
Molecular Weight402.33 g/mol
Exact Mass401.15
IUPAC Name[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
SMILESCc1cc(N2CCN(C(=O)C3CCCNC3)CC2)n2ncnc2n1.Cl.Cl
InChIInChI=1S/C16H23N7O.2ClH/c1-12-9-14(23-16(20-12)18-11-19-23)21-5-7-22(8-6-21)15(24)13-3-2-4-17-10-13;;/h9,11,13,17H,2-8,10H2,1H3;2*1H
InChIKeyPCVDBSRVYMOHNL-UHFFFAOYSA-N
XLogP0.92
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 55852432
7-(1,4-diazepan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 43517134
[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119887289
(3S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 94173217
[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 55678130
[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 119894196
(3,5-dimethylfuran-2-yl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 136512682
7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 60916273
2-methyl-3-(methylamino)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
CID 119872490
(3S)-N-cyclopentyl-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 51687580
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 60948000
7-(4-cyclopropylidenepiperidin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 121184229

Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride?
The IUPAC name of [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride (CID 119872438) is [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride.
What is the SMILES notation for [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride?
The canonical SMILES for [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride is Cc1cc(N2CCN(C(=O)C3CCCNC3)CC2)n2ncnc2n1.Cl.Cl.
What is the InChIKey of [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride?
The InChIKey is PCVDBSRVYMOHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O.2ClH/c1-12-9-14(23-16(20-12)18-11-19-23)21-5-7-22(8-6-21)15(24)13-3-2-4-17-10-13;;/h9,11,13,17H,2-8,10H2,1H3;2*1H.
What are the key properties of [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride?
[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride has a molecular weight of 402.33 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride is sourced from PubChem (CID 119872438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).