N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methane

C46H48Cl2N16O3 — CID 161080026

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methane
SMILESC.C.Cc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N.N#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O
InChIInChI=1S/C22H19ClN8O.C14H8ClN5O2.C8H13N3.2CH4/c1-12-5-20(25)28-13(2)17(12)10-27-22(32)21-19(8-24)29-31(30-21)11-14-3-4-18-15(6-14)7-16(23)9-26-18;15-10-4-9-3-8(1-2-11(9)17-6-10)7-20-18-12(5-16)13(19-20)14(21)22;1-5-3-8(10)11-6(2)7(5)4-9;;/h3-7,9H,10-11H2,1-2H3,(H2,25,28)(H,27,32);1-4,6H,7H2,(H,21,22);3H,4,9H2,1-2H3,(H2,10,11);2*1H4
InChIKeyUFUGKEJTWXALJX-UHFFFAOYSA-N
MW943.90 g/mol
LogP7.03
Rot. Bonds9

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methane

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methane (PubChem CID 161080026) has the molecular formula C46H48Cl2N16O3 and a molecular weight of 943.90 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methane.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methane
PubChem CID161080026
Molecular FormulaC46H48Cl2N16O3
Molecular Weight943.90 g/mol
Exact Mass942.35
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methane
SMILESC.C.Cc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N.N#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O
InChIInChI=1S/C22H19ClN8O.C14H8ClN5O2.C8H13N3.2CH4/c1-12-5-20(25)28-13(2)17(12)10-27-22(32)21-19(8-24)29-31(30-21)11-14-3-4-18-15(6-14)7-16(23)9-26-18;15-10-4-9-3-8(1-2-11(9)17-6-10)7-20-18-12(5-16)13(19-20)14(21)22;1-5-3-8(10)11-6(2)7(5)4-9;;/h3-7,9H,10-11H2,1-2H3,(H2,25,28)(H,27,32);1-4,6H,7H2,(H,21,22);3H,4,9H2,1-2H3,(H2,10,11);2*1H4
InChIKeyUFUGKEJTWXALJX-UHFFFAOYSA-N
XLogP7.03
TPSA305.02 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.90
LogP ≤ 57.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methane with MolForge

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Related Compounds

US10301284, Example 95
CID 134178112
2-[3-Chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-5-methyltriazole-4-carboxylic acid
CID 134609824
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;deuterio(fluoro)methane
CID 157447717
5-(aminomethyl)-6-methylpyridin-2-amine;bis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxamide);3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylic acid;deuterio(fluoro)methane;hydrochloride
CID 157474285
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 158735559
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;methane
CID 159685404
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 135354681
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
CID 157137308
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;methane;hydrochloride
CID 157186301
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-5-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrole-5-carboxylic acid;methane
CID 157232101
3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide;3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylic acid;1-(6-isocyano-2-pyridinyl)ethanamine
CID 157236754
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxamide;carbanide;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-formylpyrazole-4-carboxylate;nickel
CID 157242896

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methane?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methane (CID 161080026) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methane.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methane?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methane is C.C.Cc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N.N#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methane?
The InChIKey is UFUGKEJTWXALJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN8O.C14H8ClN5O2.C8H13N3.2CH4/c1-12-5-20(25)28-13(2)17(12)10-27-22(32)21-19(8-24)29-31(30-21)11-14-3-4-18-15(6-14)7-16(23)9-26-18;15-10-4-9-3-8(1-2-11(9)17-6-10)7-20-18-12(5-16)13(19-20)14(21)22;1-5-3-8(10)11-6(2)7(5)4-9;;/h3-7,9H,10-11H2,1-2H3,(H2,25,28)(H,27,32);1-4,6H,7H2,(H,21,22);3H,4,9H2,1-2H3,(H2,10,11);2*1H4.
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methane?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methane has a molecular weight of 943.90 g/mol, XLogP of 7.03, 9 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methane is sourced from PubChem (CID 161080026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).