2-(2,4-dimethoxyanilino)-N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide

C26H28N6O5 — CID 90681015

IUPAC2-(2,4-dimethoxyanilino)-N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
SMILESCOc1cc(Cn2cc(CNC(=O)c3cccnc3Nc3ccc(OC)cc3OC)nn2)cc(OC)c1
InChIInChI=1S/C26H28N6O5/c1-34-19-7-8-23(24(13-19)37-4)29-25-22(6-5-9-27-25)26(33)28-14-18-16-32(31-30-18)15-17-10-20(35-2)12-21(11-17)36-3/h5-13,16H,14-15H2,1-4H3,(H,27,29)(H,28,33)
InChIKeyQPIFOVFUHMPXCC-UHFFFAOYSA-N
MW504.55 g/mol
LogP3.43
Rot. Bonds11

About 2-(2,4-dimethoxyanilino)-N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide

2-(2,4-dimethoxyanilino)-N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide (PubChem CID 90681015) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-(2,4-dimethoxyanilino)-N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2,4-dimethoxyanilino)-N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
PubChem CID90681015
Molecular FormulaC26H28N6O5
Molecular Weight504.55 g/mol
Exact Mass504.21
IUPAC Name2-(2,4-dimethoxyanilino)-N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
SMILESCOc1cc(Cn2cc(CNC(=O)c3cccnc3Nc3ccc(OC)cc3OC)nn2)cc(OC)c1
InChIInChI=1S/C26H28N6O5/c1-34-19-7-8-23(24(13-19)37-4)29-25-22(6-5-9-27-25)26(33)28-14-18-16-32(31-30-18)15-17-10-20(35-2)12-21(11-17)36-3/h5-13,16H,14-15H2,1-4H3,(H,27,29)(H,28,33)
InChIKeyQPIFOVFUHMPXCC-UHFFFAOYSA-N
XLogP3.43
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyanilino)-N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(2,4-dimethoxyanilino)-N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide (CID 90681015) is 2-(2,4-dimethoxyanilino)-N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(2,4-dimethoxyanilino)-N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(2,4-dimethoxyanilino)-N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide is COc1cc(Cn2cc(CNC(=O)c3cccnc3Nc3ccc(OC)cc3OC)nn2)cc(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyanilino)-N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The InChIKey is QPIFOVFUHMPXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O5/c1-34-19-7-8-23(24(13-19)37-4)29-25-22(6-5-9-27-25)26(33)28-14-18-16-32(31-30-18)15-17-10-20(35-2)12-21(11-17)36-3/h5-13,16H,14-15H2,1-4H3,(H,27,29)(H,28,33).
What are the key properties of 2-(2,4-dimethoxyanilino)-N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
2-(2,4-dimethoxyanilino)-N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide has a molecular weight of 504.55 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyanilino)-N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 90681015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).