2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide

C16H21N7O — CID 133312876

IUPAC2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCCN(c2cc(C)nc3ncnn23)CC1
InChIInChI=1S/C16H21N7O/c1-3-5-17-14(24)11-21-6-4-7-22(9-8-21)15-10-13(2)20-16-18-12-19-23(15)16/h1,10,12H,4-9,11H2,2H3,(H,17,24)
InChIKeyDSNLOGIKRHUXCP-UHFFFAOYSA-N
MW327.39 g/mol
LogP-0.31
Rot. Bonds4

About 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide

2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide (PubChem CID 133312876) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
PubChem CID133312876
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCCN(c2cc(C)nc3ncnn23)CC1
InChIInChI=1S/C16H21N7O/c1-3-5-17-14(24)11-21-6-4-7-22(9-8-21)15-10-13(2)20-16-18-12-19-23(15)16/h1,10,12H,4-9,11H2,2H3,(H,17,24)
InChIKeyDSNLOGIKRHUXCP-UHFFFAOYSA-N
XLogP-0.31
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 36958018
N-(2-methylbutan-2-yl)-2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetamide
CID 36958947
N-(3-methylphenyl)-2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetamide
CID 36957783
3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 43517160
2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312866
2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 31313709
2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312913
7-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 18133135
N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetamide
CID 78896987
7-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 91956600
2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312887
N-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide
CID 133312891

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide (CID 133312876) is 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)CN1CCCN(c2cc(C)nc3ncnn23)CC1.
What is the InChIKey of 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The InChIKey is DSNLOGIKRHUXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O/c1-3-5-17-14(24)11-21-6-4-7-22(9-8-21)15-10-13(2)20-16-18-12-19-23(15)16/h1,10,12H,4-9,11H2,2H3,(H,17,24).
What are the key properties of 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide has a molecular weight of 327.39 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 133312876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).