2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethane-1,2-diimine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluorobenzene-1,3-diamine;4-fluoro-3-(triazol-1-yl)aniline;4-fluoro-3-(triazol-2-yl)aniline;methane;2H-triazole

C76H83BrClF6N33O5S2 — CID 158352955

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethane-1,2-diimine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluorobenzene-1,3-diamine;4-fluoro-3-(triazol-1-yl)aniline;4-fluoro-3-(triazol-2-yl)aniline;methane;2H-triazole

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethane-1,2-diimine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluorobenzene-1,3-diamine;4-fluoro-3-(triazol-1-yl)aniline;4-fluoro-3-(triazol-2-yl)aniline;methane;2H-triazole (PubChem CID 158352955) has the molecular formula C76H83BrClF6N33O5S2 and a molecular weight of 1832.20 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethane-1,2-diimine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluorobenzene-1,3-diamine;4-fluoro-3-(triazol-1-yl)aniline;4-fluoro-3-(triazol-2-yl)aniline;methane;2H-triazole.

Molecular Properties

• Compound Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethane-1,2-diimine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluorobenzene-1,3-diamine;4-fluoro-3-(triazol-1-yl)aniline;4-fluoro-3-(triazol-2-yl)aniline;methane;2H-triazole
• PubChem CID: 158352955
• Molecular Formula: C76H83BrClF6N33O5S2
• Molecular Weight: 1832.20 g/mol
• Exact Mass: 1829.55
• IUPAC Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethane-1,2-diimine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluorobenzene-1,3-diamine;4-fluoro-3-(triazol-1-yl)aniline;4-fluoro-3-(triazol-2-yl)aniline;methane;2H-triazole
• SMILES: C.CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1ccc(F)c(-n2nccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(F)c(-n2nccn2)c1.Nc1ccc(F)c(-n2ccnn2)c1.Nc1ccc(F)c(-n2nccn2)c1.Nc1ccc(F)c(Br)c1.Nc1ccc(F)c(N)c1.[H]/N=C/C=N/[H].c1cn[nH]n1
• InChI: InChI=1S/C19H22FN9O.C16H15FN6O2S.C8H9ClN2O2S.2C8H7FN4.C6H5BrFN.C6H7FN2.C2H3N3.C2H4N2.CH4/c20-13-6-5-11(9-16(13)29-24-7-8-25-29)26-18-12(17(22)30)10-23-19(28-18)27-15-4-2-1-3-14(15)21;1-3-25-15(24)11-9-18-16(26-2)22-14(11)21-10-4-5-12(17)13(8-10)23-19-6-7-20-23;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;9-7-2-1-6(10)5-8(7)13-4-3-11-12-13;9-7-2-1-6(10)5-8(7)13-11-3-4-12-13;7-5-3-4(9)1-2-6(5)8;7-5-2-1-4(8)3-6(5)9;1-2-4-5-3-1;3-1-2-4;/h5-10,14-15H,1-4,21H2,(H2,22,30)(H2,23,26,27,28);4-9H,3H2,1-2H3,(H,18,21,22);4H,3H2,1-2H3;2*1-5H,10H2;1-3H,9H2;1-3H,8-9H2;1-2H,(H,3,4,5);1-4H;1H4/b;;;;;;;;3-1+,4-2+;/t14-,15+;;;;;;;;;/m0........./s1
• InChIKey: GSNPHALCEDAXMO-FHBZVBDFSA-N
• XLogP: 12.45
• TPSA: 577.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 38
• Rotatable Bonds: 18
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1832.20
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethane-1,2-diimine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluorobenzene-1,3-diamine;4-fluoro-3-(triazol-1-yl)aniline;4-fluoro-3-(triazol-2-yl)aniline;methane;2H-triazole?

The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethane-1,2-diimine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluorobenzene-1,3-diamine;4-fluoro-3-(triazol-1-yl)aniline;4-fluoro-3-(triazol-2-yl)aniline;methane;2H-triazole (CID 158352955) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethane-1,2-diimine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluorobenzene-1,3-diamine;4-fluoro-3-(triazol-1-yl)aniline;4-fluoro-3-(triazol-2-yl)aniline;methane;2H-triazole.

What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethane-1,2-diimine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluorobenzene-1,3-diamine;4-fluoro-3-(triazol-1-yl)aniline;4-fluoro-3-(triazol-2-yl)aniline;methane;2H-triazole?

The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethane-1,2-diimine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluorobenzene-1,3-diamine;4-fluoro-3-(triazol-1-yl)aniline;4-fluoro-3-(triazol-2-yl)aniline;methane;2H-triazole is C.CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1ccc(F)c(-n2nccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(F)c(-n2nccn2)c1.Nc1ccc(F)c(-n2ccnn2)c1.Nc1ccc(F)c(-n2nccn2)c1.Nc1ccc(F)c(Br)c1.Nc1ccc(F)c(N)c1.[H]/N=C/C=N/[H].c1cn[nH]n1.

What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethane-1,2-diimine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluorobenzene-1,3-diamine;4-fluoro-3-(triazol-1-yl)aniline;4-fluoro-3-(triazol-2-yl)aniline;methane;2H-triazole?

The InChIKey is GSNPHALCEDAXMO-FHBZVBDFSA-N. The full InChI is InChI=1S/C19H22FN9O.C16H15FN6O2S.C8H9ClN2O2S.2C8H7FN4.C6H5BrFN.C6H7FN2.C2H3N3.C2H4N2.CH4/c20-13-6-5-11(9-16(13)29-24-7-8-25-29)26-18-12(17(22)30)10-23-19(28-18)27-15-4-2-1-3-14(15)21;1-3-25-15(24)11-9-18-16(26-2)22-14(11)21-10-4-5-12(17)13(8-10)23-19-6-7-20-23;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;9-7-2-1-6(10)5-8(7)13-4-3-11-12-13;9-7-2-1-6(10)5-8(7)13-11-3-4-12-13;7-5-3-4(9)1-2-6(5)8;7-5-2-1-4(8)3-6(5)9;1-2-4-5-3-1;3-1-2-4;/h5-10,14-15H,1-4,21H2,(H2,22,30)(H2,23,26,27,28);4-9H,3H2,1-2H3,(H,18,21,22);4H,3H2,1-2H3;2*1-5H,10H2;1-3H,9H2;1-3H,8-9H2;1-2H,(H,3,4,5);1-4H;1H4/b;;;;;;;;3-1+,4-2+;/t14-,15+;;;;;;;;;/m0........./s1.

What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethane-1,2-diimine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluorobenzene-1,3-diamine;4-fluoro-3-(triazol-1-yl)aniline;4-fluoro-3-(triazol-2-yl)aniline;methane;2H-triazole?

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethane-1,2-diimine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluorobenzene-1,3-diamine;4-fluoro-3-(triazol-1-yl)aniline;4-fluoro-3-(triazol-2-yl)aniline;methane;2H-triazole has a molecular weight of 1832.20 g/mol, XLogP of 12.45, 18 rotatable bonds, 13 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethane-1,2-diimine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluorobenzene-1,3-diamine;4-fluoro-3-(triazol-1-yl)aniline;4-fluoro-3-(triazol-2-yl)aniline;methane;2H-triazole is sourced from PubChem (CID 158352955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).