N-[6-[2-(aminomethyl)pyrimidin-5-yl]-2-methoxy-3-pyridinyl]-5-(4-fluorophenyl)-3-methyltriazole-4-carboxamide;hydrochloride

C21H20ClFN8O2 — CID 166108743

IUPACN-[6-[2-(aminomethyl)pyrimidin-5-yl]-2-methoxy-3-pyridinyl]-5-(4-fluorophenyl)-3-methyltriazole-4-carboxamide;hydrochloride
SMILESCOc1nc(-c2cnc(CN)nc2)ccc1NC(=O)c1c(-c2ccc(F)cc2)nnn1C.Cl
InChIInChI=1S/C21H19FN8O2.ClH/c1-30-19(18(28-29-30)12-3-5-14(22)6-4-12)20(31)26-16-8-7-15(27-21(16)32-2)13-10-24-17(9-23)25-11-13;/h3-8,10-11H,9,23H2,1-2H3,(H,26,31);1H
InChIKeyRJELUFVVLKTZJR-UHFFFAOYSA-N
MW470.90 g/mol
LogP2.61
Rot. Bonds6

About N-[6-[2-(aminomethyl)pyrimidin-5-yl]-2-methoxy-3-pyridinyl]-5-(4-fluorophenyl)-3-methyltriazole-4-carboxamide;hydrochloride

N-[6-[2-(aminomethyl)pyrimidin-5-yl]-2-methoxy-3-pyridinyl]-5-(4-fluorophenyl)-3-methyltriazole-4-carboxamide;hydrochloride (PubChem CID 166108743) has the molecular formula C21H20ClFN8O2 and a molecular weight of 470.90 g/mol. Its IUPAC name is N-[6-[2-(aminomethyl)pyrimidin-5-yl]-2-methoxy-3-pyridinyl]-5-(4-fluorophenyl)-3-methyltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[6-[2-(aminomethyl)pyrimidin-5-yl]-2-methoxy-3-pyridinyl]-5-(4-fluorophenyl)-3-methyltriazole-4-carboxamide;hydrochloride
PubChem CID166108743
Molecular FormulaC21H20ClFN8O2
Molecular Weight470.90 g/mol
Exact Mass470.14
IUPAC NameN-[6-[2-(aminomethyl)pyrimidin-5-yl]-2-methoxy-3-pyridinyl]-5-(4-fluorophenyl)-3-methyltriazole-4-carboxamide;hydrochloride
SMILESCOc1nc(-c2cnc(CN)nc2)ccc1NC(=O)c1c(-c2ccc(F)cc2)nnn1C.Cl
InChIInChI=1S/C21H19FN8O2.ClH/c1-30-19(18(28-29-30)12-3-5-14(22)6-4-12)20(31)26-16-8-7-15(27-21(16)32-2)13-10-24-17(9-23)25-11-13;/h3-8,10-11H,9,23H2,1-2H3,(H,26,31);1H
InChIKeyRJELUFVVLKTZJR-UHFFFAOYSA-N
XLogP2.61
TPSA133.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.90
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[6-[2-(aminomethyl)pyrimidin-5-yl]-2-propan-2-yloxy-3-pyridinyl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 166108669
N-(2,4-dimethoxypyrimidin-5-yl)-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 122304078
2-bromo-1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone
CID 88531319
N-[6-[4-(aminomethyl)phenyl]-2-methoxy-3-pyridinyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 166108645
N-[2-methoxy-6-[6-(methylaminomethyl)-3-pyridinyl]-3-pyridinyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 166108874
[6-(4-fluorophenyl)-5-methoxypyrazin-2-yl]methanamine
CID 83850539
5-(5-acetamido-6-fluoro-2-pyridinyl)-3-methyltriazole-4-carboxylic acid
CID 162377630
N-[2-methoxy-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 166108810
N-[6-(6-aminopyridazin-3-yl)-2-methoxy-3-pyridinyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 166108868
5-(aminomethyl)-N-(4-fluoro-2-methoxyphenyl)pyridine-2-carboxamide
CID 63724738
N-[(5-amino-3-methoxypyrazin-2-yl)methyl]-4-fluorobenzamide
CID 135204550
4-(4-fluorophenyl)-1-methyl-5-propan-2-yltriazole
CID 176723263

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(aminomethyl)pyrimidin-5-yl]-2-methoxy-3-pyridinyl]-5-(4-fluorophenyl)-3-methyltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[6-[2-(aminomethyl)pyrimidin-5-yl]-2-methoxy-3-pyridinyl]-5-(4-fluorophenyl)-3-methyltriazole-4-carboxamide;hydrochloride (CID 166108743) is N-[6-[2-(aminomethyl)pyrimidin-5-yl]-2-methoxy-3-pyridinyl]-5-(4-fluorophenyl)-3-methyltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[6-[2-(aminomethyl)pyrimidin-5-yl]-2-methoxy-3-pyridinyl]-5-(4-fluorophenyl)-3-methyltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[6-[2-(aminomethyl)pyrimidin-5-yl]-2-methoxy-3-pyridinyl]-5-(4-fluorophenyl)-3-methyltriazole-4-carboxamide;hydrochloride is COc1nc(-c2cnc(CN)nc2)ccc1NC(=O)c1c(-c2ccc(F)cc2)nnn1C.Cl.
What is the InChIKey of N-[6-[2-(aminomethyl)pyrimidin-5-yl]-2-methoxy-3-pyridinyl]-5-(4-fluorophenyl)-3-methyltriazole-4-carboxamide;hydrochloride?
The InChIKey is RJELUFVVLKTZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN8O2.ClH/c1-30-19(18(28-29-30)12-3-5-14(22)6-4-12)20(31)26-16-8-7-15(27-21(16)32-2)13-10-24-17(9-23)25-11-13;/h3-8,10-11H,9,23H2,1-2H3,(H,26,31);1H.
What are the key properties of N-[6-[2-(aminomethyl)pyrimidin-5-yl]-2-methoxy-3-pyridinyl]-5-(4-fluorophenyl)-3-methyltriazole-4-carboxamide;hydrochloride?
N-[6-[2-(aminomethyl)pyrimidin-5-yl]-2-methoxy-3-pyridinyl]-5-(4-fluorophenyl)-3-methyltriazole-4-carboxamide;hydrochloride has a molecular weight of 470.90 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(aminomethyl)pyrimidin-5-yl]-2-methoxy-3-pyridinyl]-5-(4-fluorophenyl)-3-methyltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 166108743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).