2-methyl-N-[(1R,2R,4S)-2-[4-(2-methylbutan-2-yl)triazol-1-yl]-1-bicyclo[2.2.1]heptanyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C21H28N8O2 — CID 167820232

IUPAC2-methyl-N-[(1R,2R,4S)-2-[4-(2-methylbutan-2-yl)triazol-1-yl]-1-bicyclo[2.2.1]heptanyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCC(C)(C)c1cn([C@@H]2C[C@@H]3CC[C@@]2(NC(=O)c2cnc4nc(C)[nH]n4c2=O)C3)nn1
InChIInChI=1S/C21H28N8O2/c1-5-20(3,4)15-11-28(27-25-15)16-8-13-6-7-21(16,9-13)24-17(30)14-10-22-19-23-12(2)26-29(19)18(14)31/h10-11,13,16H,5-9H2,1-4H3,(H,24,30)(H,22,23,26)/t13-,16+,21+/m0/s1
InChIKeyGRGQZEJBXLBFIM-CQURBHOASA-N
MW424.51 g/mol
LogP1.92
Rot. Bonds5

About 2-methyl-N-[(1R,2R,4S)-2-[4-(2-methylbutan-2-yl)triazol-1-yl]-1-bicyclo[2.2.1]heptanyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-methyl-N-[(1R,2R,4S)-2-[4-(2-methylbutan-2-yl)triazol-1-yl]-1-bicyclo[2.2.1]heptanyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 167820232) has the molecular formula C21H28N8O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-methyl-N-[(1R,2R,4S)-2-[4-(2-methylbutan-2-yl)triazol-1-yl]-1-bicyclo[2.2.1]heptanyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(1R,2R,4S)-2-[4-(2-methylbutan-2-yl)triazol-1-yl]-1-bicyclo[2.2.1]heptanyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID167820232
Molecular FormulaC21H28N8O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Name2-methyl-N-[(1R,2R,4S)-2-[4-(2-methylbutan-2-yl)triazol-1-yl]-1-bicyclo[2.2.1]heptanyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCC(C)(C)c1cn([C@@H]2C[C@@H]3CC[C@@]2(NC(=O)c2cnc4nc(C)[nH]n4c2=O)C3)nn1
InChIInChI=1S/C21H28N8O2/c1-5-20(3,4)15-11-28(27-25-15)16-8-13-6-7-21(16,9-13)24-17(30)14-10-22-19-23-12(2)26-29(19)18(14)31/h10-11,13,16H,5-9H2,1-4H3,(H,24,30)(H,22,23,26)/t13-,16+,21+/m0/s1
InChIKeyGRGQZEJBXLBFIM-CQURBHOASA-N
XLogP1.92
TPSA122.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methyl-N-[(1R,2R,4S)-2-[4-(2-methylbutan-2-yl)triazol-1-yl]-1-bicyclo[2.2.1]heptanyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R,2R,4S)-2-[4-(2-methylbutan-2-yl)triazol-1-yl]-1-bicyclo[2.2.1]heptanyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-methyl-N-[(1R,2R,4S)-2-[4-(2-methylbutan-2-yl)triazol-1-yl]-1-bicyclo[2.2.1]heptanyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 167820232) is 2-methyl-N-[(1R,2R,4S)-2-[4-(2-methylbutan-2-yl)triazol-1-yl]-1-bicyclo[2.2.1]heptanyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-methyl-N-[(1R,2R,4S)-2-[4-(2-methylbutan-2-yl)triazol-1-yl]-1-bicyclo[2.2.1]heptanyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-methyl-N-[(1R,2R,4S)-2-[4-(2-methylbutan-2-yl)triazol-1-yl]-1-bicyclo[2.2.1]heptanyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCC(C)(C)c1cn([C@@H]2C[C@@H]3CC[C@@]2(NC(=O)c2cnc4nc(C)[nH]n4c2=O)C3)nn1.
What is the InChIKey of 2-methyl-N-[(1R,2R,4S)-2-[4-(2-methylbutan-2-yl)triazol-1-yl]-1-bicyclo[2.2.1]heptanyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is GRGQZEJBXLBFIM-CQURBHOASA-N. The full InChI is InChI=1S/C21H28N8O2/c1-5-20(3,4)15-11-28(27-25-15)16-8-13-6-7-21(16,9-13)24-17(30)14-10-22-19-23-12(2)26-29(19)18(14)31/h10-11,13,16H,5-9H2,1-4H3,(H,24,30)(H,22,23,26)/t13-,16+,21+/m0/s1.
What are the key properties of 2-methyl-N-[(1R,2R,4S)-2-[4-(2-methylbutan-2-yl)triazol-1-yl]-1-bicyclo[2.2.1]heptanyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-methyl-N-[(1R,2R,4S)-2-[4-(2-methylbutan-2-yl)triazol-1-yl]-1-bicyclo[2.2.1]heptanyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R,2R,4S)-2-[4-(2-methylbutan-2-yl)triazol-1-yl]-1-bicyclo[2.2.1]heptanyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 167820232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).