N-[(6-amino-4-chloro-2-methyl-3-pyridinyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide

C21H20ClN7O — CID 56836060

IUPACN-[(6-amino-4-chloro-2-methyl-3-pyridinyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide
SMILESCc1ccc2cc(Cn3cc(C(=O)NCc4c(Cl)cc(N)nc4C)nn3)ccc2n1
InChIInChI=1S/C21H20ClN7O/c1-12-3-5-15-7-14(4-6-18(15)25-12)10-29-11-19(27-28-29)21(30)24-9-16-13(2)26-20(23)8-17(16)22/h3-8,11H,9-10H2,1-2H3,(H2,23,26)(H,24,30)
InChIKeyHLXKJAGGYKLWEY-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.05
Rot. Bonds5

About N-[(6-amino-4-chloro-2-methyl-3-pyridinyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide

N-[(6-amino-4-chloro-2-methyl-3-pyridinyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide (PubChem CID 56836060) has the molecular formula C21H20ClN7O and a molecular weight of 421.89 g/mol. Its IUPAC name is N-[(6-amino-4-chloro-2-methyl-3-pyridinyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-4-chloro-2-methyl-3-pyridinyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide
PubChem CID56836060
Molecular FormulaC21H20ClN7O
Molecular Weight421.89 g/mol
Exact Mass421.14
IUPAC NameN-[(6-amino-4-chloro-2-methyl-3-pyridinyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide
SMILESCc1ccc2cc(Cn3cc(C(=O)NCc4c(Cl)cc(N)nc4C)nn3)ccc2n1
InChIInChI=1S/C21H20ClN7O/c1-12-3-5-15-7-14(4-6-18(15)25-12)10-29-11-19(27-28-29)21(30)24-9-16-13(2)26-20(23)8-17(16)22/h3-8,11H,9-10H2,1-2H3,(H2,23,26)(H,24,30)
InChIKeyHLXKJAGGYKLWEY-UHFFFAOYSA-N
XLogP3.05
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-4-chloro-2-methyl-3-pyridinyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide?
The IUPAC name of N-[(6-amino-4-chloro-2-methyl-3-pyridinyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide (CID 56836060) is N-[(6-amino-4-chloro-2-methyl-3-pyridinyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-4-chloro-2-methyl-3-pyridinyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-4-chloro-2-methyl-3-pyridinyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide is Cc1ccc2cc(Cn3cc(C(=O)NCc4c(Cl)cc(N)nc4C)nn3)ccc2n1.
What is the InChIKey of N-[(6-amino-4-chloro-2-methyl-3-pyridinyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide?
The InChIKey is HLXKJAGGYKLWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O/c1-12-3-5-15-7-14(4-6-18(15)25-12)10-29-11-19(27-28-29)21(30)24-9-16-13(2)26-20(23)8-17(16)22/h3-8,11H,9-10H2,1-2H3,(H2,23,26)(H,24,30).
What are the key properties of N-[(6-amino-4-chloro-2-methyl-3-pyridinyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide?
N-[(6-amino-4-chloro-2-methyl-3-pyridinyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide has a molecular weight of 421.89 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-4-chloro-2-methyl-3-pyridinyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 56836060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).