1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide

C23H30N8O — CID 162725118

IUPAC1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide
SMILESCc1cc(-c2ncncc2N2CCNCC2)ccc1CNC(=O)c1cn(C(C)(C)C)nn1
InChIInChI=1S/C23H30N8O/c1-16-11-17(21-20(13-25-15-27-21)30-9-7-24-8-10-30)5-6-18(16)12-26-22(32)19-14-31(29-28-19)23(2,3)4/h5-6,11,13-15,24H,7-10,12H2,1-4H3,(H,26,32)
InChIKeyXENXNHFSSKWOLY-UHFFFAOYSA-N
MW434.55 g/mol
LogP2.14
Rot. Bonds5

About 1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide

1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 162725118) has the molecular formula C23H30N8O and a molecular weight of 434.55 g/mol. Its IUPAC name is 1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide
PubChem CID162725118
Molecular FormulaC23H30N8O
Molecular Weight434.55 g/mol
Exact Mass434.25
IUPAC Name1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide
SMILESCc1cc(-c2ncncc2N2CCNCC2)ccc1CNC(=O)c1cn(C(C)(C)C)nn1
InChIInChI=1S/C23H30N8O/c1-16-11-17(21-20(13-25-15-27-21)30-9-7-24-8-10-30)5-6-18(16)12-26-22(32)19-14-31(29-28-19)23(2,3)4/h5-6,11,13-15,24H,7-10,12H2,1-4H3,(H,26,32)
InChIKeyXENXNHFSSKWOLY-UHFFFAOYSA-N
XLogP2.14
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide (CID 162725118) is 1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide is Cc1cc(-c2ncncc2N2CCNCC2)ccc1CNC(=O)c1cn(C(C)(C)C)nn1.
What is the InChIKey of 1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is XENXNHFSSKWOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O/c1-16-11-17(21-20(13-25-15-27-21)30-9-7-24-8-10-30)5-6-18(16)12-26-22(32)19-14-31(29-28-19)23(2,3)4/h5-6,11,13-15,24H,7-10,12H2,1-4H3,(H,26,32).
What are the key properties of 1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide?
1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 434.55 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 162725118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).