N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide

C22H24N8O — CID 56836486

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2cccc(Cn3ccnc3)c2)nn1
InChIInChI=1S/C22H24N8O/c1-15-8-21(23)26-16(2)19(15)10-25-22(31)20-13-30(28-27-20)12-18-5-3-4-17(9-18)11-29-7-6-24-14-29/h3-9,13-14H,10-12H2,1-2H3,(H2,23,26)(H,25,31)
InChIKeyJNYWMWTXMOIBGI-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.10
Rot. Bonds7

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 56836486) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID56836486
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2cccc(Cn3ccnc3)c2)nn1
InChIInChI=1S/C22H24N8O/c1-15-8-21(23)26-16(2)19(15)10-25-22(31)20-13-30(28-27-20)12-18-5-3-4-17(9-18)11-29-7-6-24-14-29/h3-9,13-14H,10-12H2,1-2H3,(H2,23,26)(H,25,31)
InChIKeyJNYWMWTXMOIBGI-UHFFFAOYSA-N
XLogP2.10
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide (CID 56836486) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2cccc(Cn3ccnc3)c2)nn1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is JNYWMWTXMOIBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O/c1-15-8-21(23)26-16(2)19(15)10-25-22(31)20-13-30(28-27-20)12-18-5-3-4-17(9-18)11-29-7-6-24-14-29/h3-9,13-14H,10-12H2,1-2H3,(H2,23,26)(H,25,31).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 416.49 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 56836486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).