5-(3-chlorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;(3R)-1-[2-[(2-methyl-4-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-3-ol;N-(2-methyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C111H102ClF6N35O2 — CID 161241655

IUPAC5-(3-chlorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;(3R)-1-[2-[(2-methyl-4-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-3-ol;N-(2-methyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCCc1cc(Nc2nc3cccc(-c4ccnc(C(F)(F)F)c4)n3n2)ccn1.CCc1cc(Nc2nc3cccc(-c4cnn(CC(C)C)c4)n3n2)ccn1.COc1ccc(-c2cccc3nc(Nc4ccnc(C)c4)nn23)cc1.Cc1cc(Nc2nc3cccc(-c4cccc(Cl)c4)n3n2)ccn1.Cc1cc(Nc2nc3cccc(-c4ccnc(C(F)(F)F)c4)n3n2)ccn1.Cc1cc(Nc2nc3cccc(N4CCC[C@@H](O)C4)n3n2)ccn1
InChIInChI=1S/C20H23N7.C19H15F3N6.C19H17N5O.C18H14ClN5.C18H13F3N6.C17H20N6O/c1-4-16-10-17(8-9-21-16)23-20-24-19-7-5-6-18(27(19)25-20)15-11-22-26(13-15)12-14(2)3;1-2-13-11-14(7-9-23-13)25-18-26-17-5-3-4-15(28(17)27-18)12-6-8-24-16(10-12)19(20,21)22;1-13-12-15(10-11-20-13)21-19-22-18-5-3-4-17(24(18)23-19)14-6-8-16(25-2)9-7-14;1-12-10-15(8-9-20-12)21-18-22-17-7-3-6-16(24(17)23-18)13-4-2-5-14(19)11-13;1-11-9-13(6-8-22-11)24-17-25-16-4-2-3-14(27(16)26-17)12-5-7-23-15(10-12)18(19,20)21;1-12-10-13(7-8-18-12)19-17-20-15-5-2-6-16(23(15)21-17)22-9-3-4-14(24)11-22/h5-11,13-14H,4,12H2,1-3H3,(H,21,23,25);3-11H,2H2,1H3,(H,23,25,27);3-12H,1-2H3,(H,20,21,23);2-11H,1H3,(H,20,21,23);2-10H,1H3,(H,22,24,26);2,5-8,10,14,24H,3-4,9,11H2,1H3,(H,18,19,21)/t;;;;;14-/m.....1/s1
InChIKeyVABXRTVVOZLVFG-IWIOUCEBSA-N
MW2107.72 g/mol
LogP23.20
Rot. Bonds23

About 5-(3-chlorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;(3R)-1-[2-[(2-methyl-4-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-3-ol;N-(2-methyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

5-(3-chlorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;(3R)-1-[2-[(2-methyl-4-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-3-ol;N-(2-methyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 161241655) has the molecular formula C111H102ClF6N35O2 and a molecular weight of 2107.72 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;(3R)-1-[2-[(2-methyl-4-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-3-ol;N-(2-methyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;(3R)-1-[2-[(2-methyl-4-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-3-ol;N-(2-methyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID161241655
Molecular FormulaC111H102ClF6N35O2
Molecular Weight2107.72 g/mol
Exact Mass2105.85
IUPAC Name5-(3-chlorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;(3R)-1-[2-[(2-methyl-4-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-3-ol;N-(2-methyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCCc1cc(Nc2nc3cccc(-c4ccnc(C(F)(F)F)c4)n3n2)ccn1.CCc1cc(Nc2nc3cccc(-c4cnn(CC(C)C)c4)n3n2)ccn1.COc1ccc(-c2cccc3nc(Nc4ccnc(C)c4)nn23)cc1.Cc1cc(Nc2nc3cccc(-c4cccc(Cl)c4)n3n2)ccn1.Cc1cc(Nc2nc3cccc(-c4ccnc(C(F)(F)F)c4)n3n2)ccn1.Cc1cc(Nc2nc3cccc(N4CCC[C@@H](O)C4)n3n2)ccn1
InChIInChI=1S/C20H23N7.C19H15F3N6.C19H17N5O.C18H14ClN5.C18H13F3N6.C17H20N6O/c1-4-16-10-17(8-9-21-16)23-20-24-19-7-5-6-18(27(19)25-20)15-11-22-26(13-15)12-14(2)3;1-2-13-11-14(7-9-23-13)25-18-26-17-5-3-4-15(28(17)27-18)12-6-8-24-16(10-12)19(20,21)22;1-13-12-15(10-11-20-13)21-19-22-18-5-3-4-17(24(18)23-19)14-6-8-16(25-2)9-7-14;1-12-10-15(8-9-20-12)21-18-22-17-7-3-6-16(24(17)23-18)13-4-2-5-14(19)11-13;1-11-9-13(6-8-22-11)24-17-25-16-4-2-3-14(27(16)26-17)12-5-7-23-15(10-12)18(19,20)21;1-12-10-13(7-8-18-12)19-17-20-15-5-2-6-16(23(15)21-17)22-9-3-4-14(24)11-22/h5-11,13-14H,4,12H2,1-3H3,(H,21,23,25);3-11H,2H2,1H3,(H,23,25,27);3-12H,1-2H3,(H,20,21,23);2-11H,1H3,(H,20,21,23);2-10H,1H3,(H,22,24,26);2,5-8,10,14,24H,3-4,9,11H2,1H3,(H,18,19,21)/t;;;;;14-/m.....1/s1
InChIKeyVABXRTVVOZLVFG-IWIOUCEBSA-N
XLogP23.20
TPSA406.96 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds23
Heavy Atoms155
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002107.72
LogP ≤ 523.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Analyze 5-(3-chlorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;(3R)-1-[2-[(2-methyl-4-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-3-ol;N-(2-methyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;(3R)-1-[2-[(2-methyl-4-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-3-ol;N-(2-methyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 5-(3-chlorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;(3R)-1-[2-[(2-methyl-4-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-3-ol;N-(2-methyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 161241655) is 5-(3-chlorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;(3R)-1-[2-[(2-methyl-4-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-3-ol;N-(2-methyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 5-(3-chlorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;(3R)-1-[2-[(2-methyl-4-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-3-ol;N-(2-methyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 5-(3-chlorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;(3R)-1-[2-[(2-methyl-4-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-3-ol;N-(2-methyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CCc1cc(Nc2nc3cccc(-c4ccnc(C(F)(F)F)c4)n3n2)ccn1.CCc1cc(Nc2nc3cccc(-c4cnn(CC(C)C)c4)n3n2)ccn1.COc1ccc(-c2cccc3nc(Nc4ccnc(C)c4)nn23)cc1.Cc1cc(Nc2nc3cccc(-c4cccc(Cl)c4)n3n2)ccn1.Cc1cc(Nc2nc3cccc(-c4ccnc(C(F)(F)F)c4)n3n2)ccn1.Cc1cc(Nc2nc3cccc(N4CCC[C@@H](O)C4)n3n2)ccn1.
What is the InChIKey of 5-(3-chlorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;(3R)-1-[2-[(2-methyl-4-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-3-ol;N-(2-methyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is VABXRTVVOZLVFG-IWIOUCEBSA-N. The full InChI is InChI=1S/C20H23N7.C19H15F3N6.C19H17N5O.C18H14ClN5.C18H13F3N6.C17H20N6O/c1-4-16-10-17(8-9-21-16)23-20-24-19-7-5-6-18(27(19)25-20)15-11-22-26(13-15)12-14(2)3;1-2-13-11-14(7-9-23-13)25-18-26-17-5-3-4-15(28(17)27-18)12-6-8-24-16(10-12)19(20,21)22;1-13-12-15(10-11-20-13)21-19-22-18-5-3-4-17(24(18)23-19)14-6-8-16(25-2)9-7-14;1-12-10-15(8-9-20-12)21-18-22-17-7-3-6-16(24(17)23-18)13-4-2-5-14(19)11-13;1-11-9-13(6-8-22-11)24-17-25-16-4-2-3-14(27(16)26-17)12-5-7-23-15(10-12)18(19,20)21;1-12-10-13(7-8-18-12)19-17-20-15-5-2-6-16(23(15)21-17)22-9-3-4-14(24)11-22/h5-11,13-14H,4,12H2,1-3H3,(H,21,23,25);3-11H,2H2,1H3,(H,23,25,27);3-12H,1-2H3,(H,20,21,23);2-11H,1H3,(H,20,21,23);2-10H,1H3,(H,22,24,26);2,5-8,10,14,24H,3-4,9,11H2,1H3,(H,18,19,21)/t;;;;;14-/m.....1/s1.
What are the key properties of 5-(3-chlorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;(3R)-1-[2-[(2-methyl-4-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-3-ol;N-(2-methyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
5-(3-chlorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;(3R)-1-[2-[(2-methyl-4-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-3-ol;N-(2-methyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 2107.72 g/mol, XLogP of 23.20, 23 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-ethyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;(3R)-1-[2-[(2-methyl-4-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-3-ol;N-(2-methyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 161241655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).